Cartap

Basic Info

Common NameCartap(F06163)
2D Structure
FRCD IDF06163
CAS Number15263-53-3
PubChem CID27159
FormulaC7H15N3O2S2
IUPAC Name

S-[3-carbamoylsulfanyl-2-(dimethylamino)propyl] carbamothioate

InChI Key

IRUJZVNXZWPBMU-UHFFFAOYSA-N

InChI

InChI=1S/C7H15N3O2S2/c1-10(2)5(3-13-6(8)11)4-14-7(9)12/h5H,3-4H2,1-2H3,(H2,8,11)(H2,9,12)

Canonical SMILES

CN(C)C(CSC(=O)N)CSC(=O)N

Isomeric SMILES

CN(C)C(CSC(=O)N)CSC(=O)N

Synonyms
        
            Cartap
        
            15263-53-3
        
            Thiobel
        
            Sanvex
        
            Cartap [BSI:ISO]
        
            UNII-Z45YUY784H
        
            1,3-Di(carbamoylthio)-2-dimethylaminopropane
        
            2-Dimethylamino-1,3-bis(carbamoylthio)propane
        
            1,3-Bis(carbamoylthio)-2-(N,N-dimethylamino)propane
        
            carbamothioic acid, S,S'-(2-(dimethylamino)-1,3-propanediyl) ester
Classifies
                

                  
                    Pesticide
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganosulfur compounds
ClassThiocarbonyl compounds
SubclassThiocarbamic acid derivatives
Intermediate Tree NodesNot available
Direct ParentThiocarbamic acid derivatives
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsTertiary aliphatic amine - Thiocarbamic acid derivative - Tertiary amine - Carbonic acid derivative - Sulfenyl compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Amine - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as thiocarbamic acid derivatives. These are organic compounds containing a functional group with the general structure OC(=S)NR2 or SC(=O)NR2.

Properties

Property NameProperty Value
Molecular Weight237.336
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Complexity193
Monoisotopic Mass237.061
Exact Mass237.061
XLogP0
Formal Charge0
Heavy Atom Count14
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9500
Human Intestinal AbsorptionHIA+0.9472
Caco-2 PermeabilityCaco2-0.5731
P-glycoprotein SubstrateNon-substrate0.6628
P-glycoprotein InhibitorNon-inhibitor0.9192
Non-inhibitor0.9861
Renal Organic Cation TransporterNon-inhibitor0.8588
Distribution
Subcellular localizationLysosome0.6508
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8776
CYP450 2D6 SubstrateNon-substrate0.7675
CYP450 3A4 SubstrateNon-substrate0.6558
CYP450 1A2 InhibitorNon-inhibitor0.8495
CYP450 2C9 InhibitorNon-inhibitor0.8488
CYP450 2D6 InhibitorNon-inhibitor0.9497
CYP450 2C19 InhibitorNon-inhibitor0.8780
CYP450 3A4 InhibitorNon-inhibitor0.9405
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9828
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9851
Non-inhibitor0.9089
AMES ToxicityNon AMES toxic0.7562
CarcinogensNon-carcinogens0.6871
Fish ToxicityLow FHMT0.5297
Tetrahymena Pyriformis ToxicityLow TPT0.7953
Honey Bee ToxicityLow HBT0.5244
BiodegradationNot ready biodegradable0.8983
Acute Oral ToxicityII0.7325
Carcinogenicity (Three-class)Non-required0.6746
Model Value Unit
Absorption
Aqueous solubility-1.4021LogS
Caco-2 Permeability1.0061LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.9921LD50, mol/kg
Fish Toxicity2.2238pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3592pIGC50, ug/L

MRLs

FoodProduct CodeCountryMRLsApplication DateNotes
TeaBritain0.1mg/kg
Welsh OnionKorea2ppm
RiceKorea00.1ppm
TomatoKorea0.7ppm
CabbageKorea0.2ppm
MaizeKorea0.1ppm
Mandarins (Inc Clementines & Similar Hybrids)Korea1ppm

References

TitleJournalDatePubmed ID
Highly sensitive and selective cartap nanosensor based on luminescence resonance energy transfer between NaYF4:Yb,Ho nanocrystals and gold nanoparticles.Talanta2013 Sep 3023953451
Nereistoxin and cartap neurotoxicity attributable to direct block of the insect nicotinic receptor/channel.J Agric Food Chem2003 Apr 2312696952