TETRAMETHYLTHIURAM MONOSULFIDE

Mainterm	TETRAMETHYLTHIURAM MONOSULFIDE
CAS Reg.No.(or other ID)	97-74-5
Regnum	175.105 177.2600

From www.fda.gov

2D Structure
CID	7347
IUPAC Name	dimethylcarbamothioyl N,N-dimethylcarbamodithioate
InChI	InChI=1S/C6H12N2S3/c1-7(2)5(9)11-6(10)8(3)4/h1-4H3
InChI Key	REQPQFUJGGOFQL-UHFFFAOYSA-N
Canonical SMILES	CN(C)C(=S)SC(=S)N(C)C
Molecular Formula	C6H12N2S3
Wikipedia	tetramethylthiuram monosulfide

From Pubchem

Property Name	Property Value
Molecular Weight	208.356
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Complexity	147.0
CACTVS Substructure Key Fingerprint	A A A D c c B j A A B g 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 F A Q A A A A A A A A A A A Q C A A M A A A g E A A A A A A A A A A B A A A g A A A A I 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 A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	96.0
Monoisotopic Mass	208.016
Exact Mass	208.016
XLogP3	None
XLogP3-AA	1.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
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+	0.9467
Human Intestinal Absorption	HIA+	0.9656
Caco-2 Permeability	Caco2+	0.5112
P-glycoprotein Substrate	Non-substrate	0.8831
P-glycoprotein Inhibitor	Non-inhibitor	0.8479
P-glycoprotein Inhibitor	Non-inhibitor	0.9835
Renal Organic Cation Transporter	Non-inhibitor	0.8978
Distribution
Subcellular localization	Lysosome	0.5226
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7826
CYP450 2D6 Substrate	Non-substrate	0.7911
CYP450 3A4 Substrate	Non-substrate	0.6516
CYP450 1A2 Inhibitor	Non-inhibitor	0.6133
CYP450 2C9 Inhibitor	Non-inhibitor	0.6587
CYP450 2D6 Inhibitor	Non-inhibitor	0.9429
CYP450 2C19 Inhibitor	Non-inhibitor	0.6919
CYP450 3A4 Inhibitor	Non-inhibitor	0.7490
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7099
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9717
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9081
AMES Toxicity	Non AMES toxic	0.8130
Carcinogens	Carcinogens	0.5395
Fish Toxicity	High FHMT	0.8391
Tetrahymena Pyriformis Toxicity	Low TPT	0.8721
Honey Bee Toxicity	High HBT	0.8256
Biodegradation	Not ready biodegradable	0.9815
Acute Oral Toxicity	II	0.7466
Carcinogenicity (Three-class)	Non-required	0.5577

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.4210	LogS
Caco-2 Permeability	1.4842	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.6650	LD50, mol/kg
Fish Toxicity	1.9399	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.1216	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organosulfur compounds
Class	Sulfenyl compounds
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Sulfenyl compounds
Alternative Parents	Hydrocarbon derivatives Organonitrogen compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	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 sulfenyl compounds. These are organosulfur compounds a sulfenyl group with the general formula RS (R = organyl).