Carbamodithioic acid, dibutyl-, methylene ester

Mainterm	Carbamodithioic acid, dibutyl-, methylene ester
CAS Reg.No.(or other ID)	10254-57-6
Regnum

From www.fda.gov

2D Structure
CID	82496
IUPAC Name	dibutylcarbamothioylsulfanylmethyl N,N-dibutylcarbamodithioate
InChI	InChI=1S/C19H38N2S4/c1-5-9-13-20(14-10-6-2)18(22)24-17-25-19(23)21(15-11-7-3)16-12-8-4/h5-17H2,1-4H3
InChI Key	LMODBLQHQHXPEI-UHFFFAOYSA-N
Canonical SMILES	CCCCN(CCCC)C(=S)SCSC(=S)N(CCCC)CCCC
Molecular Formula	C19H38N2S4
Wikipedia	methylene esterdibutyl-carbamodithioic acid

From Pubchem

Property Name	Property Value
Molecular Weight	422.767
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	16
Complexity	302.0
CACTVS Substructure Key Fingerprint	A A A D c f B 7 A A B w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H A Q A A A A A C A D B A A S C A A M A A A g E A A A A A A A A A Q B A A A g A A A A I A A A A A A A A g A A E A A A A A A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	121.0
Monoisotopic Mass	422.192
Exact Mass	422.192
XLogP3	None
XLogP3-AA	7.4
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	25
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9513
Human Intestinal Absorption	HIA+	0.9803
Caco-2 Permeability	Caco2+	0.6053
P-glycoprotein Substrate	Non-substrate	0.6217
P-glycoprotein Inhibitor	Non-inhibitor	0.6205
P-glycoprotein Inhibitor	Non-inhibitor	0.8891
Renal Organic Cation Transporter	Non-inhibitor	0.7172
Distribution
Subcellular localization	Lysosome	0.7467
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8594
CYP450 2D6 Substrate	Non-substrate	0.7423
CYP450 3A4 Substrate	Non-substrate	0.7098
CYP450 1A2 Inhibitor	Inhibitor	0.7042
CYP450 2C9 Inhibitor	Non-inhibitor	0.5437
CYP450 2D6 Inhibitor	Non-inhibitor	0.8429
CYP450 2C19 Inhibitor	Inhibitor	0.6050
CYP450 3A4 Inhibitor	Non-inhibitor	0.7206
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.6499
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.6716
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7842
AMES Toxicity	Non AMES toxic	0.8626
Carcinogens	Carcinogens	0.5000
Fish Toxicity	High FHMT	0.9639
Tetrahymena Pyriformis Toxicity	High TPT	0.9794
Honey Bee Toxicity	High HBT	0.6727
Biodegradation	Not ready biodegradable	0.9563
Acute Oral Toxicity	III	0.7616
Carcinogenicity (Three-class)	Non-required	0.5547

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.4375	LogS
Caco-2 Permeability	1.4460	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4059	LD50, mol/kg
Fish Toxicity	1.9868	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8599	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Thioacetals
Subclass	Dithioacetals
Intermediate Tree Nodes	Not available
Direct Parent	Dithioacetals
Alternative Parents	Dithiocarbamic acid esters Organopnictogen compounds Sulfenyl compounds Hydrocarbon derivatives Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Dithiocarbamic acid ester - Thioacetal - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as dithioacetals. These are compounds containing a dithioacetal functional group with the general structure R2C(SR')2.