2-BENZOTHIAZOLYL DIETHYLDITHIOCARBAMATE

Mainterm	2-BENZOTHIAZOLYL DIETHYLDITHIOCARBAMATE
CAS Reg.No.(or other ID)	95-30-7
Regnum	177.2600

From www.fda.gov

2D Structure
CID	7229
IUPAC Name	1,3-benzothiazol-2-yl N,N-diethylcarbamodithioate
InChI	InChI=1S/C12H14N2S3/c1-3-14(4-2)12(15)17-11-13-9-7-5-6-8-10(9)16-11/h5-8H,3-4H2,1-2H3
InChI Key	LFMQNMXVVXHZCC-UHFFFAOYSA-N
Canonical SMILES	CCN(CC)C(=S)SC1=NC2=CC=CC=C2S1
Molecular Formula	C12H14N2S3
Wikipedia	2-benzothiazolyl diethyldithiocarbamate

From Pubchem

Property Name	Property Value
Molecular Weight	282.438
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Complexity	269.0
CACTVS Substructure Key Fingerprint	A A A D c c B z A A B g A A A A A A A A A A A A A A A A A W A A A A A w A A A A A A A A A F g B 8 A A A H A Q A A A A A C A j B V g Q y w b M I E A i k A S R i R A C D 8 a B h C j h I m D w 4 Z J g I I K L g k Z G E I A h g g A D I y A c Q A A A A A A A A A A A A A Q A A A A A A A A A C A A A A A A A A A A = =
Topological Polar Surface Area	102.0
Monoisotopic Mass	282.032
Exact Mass	282.032
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	17
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+	0.9657
Human Intestinal Absorption	HIA+	0.9939
Caco-2 Permeability	Caco2+	0.5516
P-glycoprotein Substrate	Non-substrate	0.5783
P-glycoprotein Inhibitor	Non-inhibitor	0.7163
P-glycoprotein Inhibitor	Non-inhibitor	0.6388
Renal Organic Cation Transporter	Non-inhibitor	0.6067
Distribution
Subcellular localization	Lysosome	0.7924
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8476
CYP450 2D6 Substrate	Non-substrate	0.7662
CYP450 3A4 Substrate	Non-substrate	0.7033
CYP450 1A2 Inhibitor	Inhibitor	0.8846
CYP450 2C9 Inhibitor	Non-inhibitor	0.6986
CYP450 2D6 Inhibitor	Non-inhibitor	0.8275
CYP450 2C19 Inhibitor	Inhibitor	0.6499
CYP450 3A4 Inhibitor	Non-inhibitor	0.5297
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8510
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9601
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8317
AMES Toxicity	Non AMES toxic	0.6364
Carcinogens	Non-carcinogens	0.8386
Fish Toxicity	High FHMT	0.9579
Tetrahymena Pyriformis Toxicity	High TPT	0.9018
Honey Bee Toxicity	High HBT	0.5615
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	IV	0.6173
Carcinogenicity (Three-class)	Non-required	0.5562

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.8972	LogS
Caco-2 Permeability	1.3455	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7041	LD50, mol/kg
Fish Toxicity	1.4998	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8458	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Benzothiazoles
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Benzothiazoles
Alternative Parents	Organopnictogen compounds Azacyclic compounds Sulfenyl compounds Hydrocarbon derivatives Thiazoles Benzenoids Heteroaromatic compounds Dithiocarbamic acid esters Organonitrogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1,3-benzothiazole - Aryl thioether - Benzenoid - Heteroaromatic compound - Dithiocarbamic acid ester - Thiazole - Azole - Azacycle - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).