1,3-BIS(2-BENZOTHIAZOLYLMERCAPTOMETHYL) UREA

Mainterm	1,3-BIS(2-BENZOTHIAZOLYLMERCAPTOMETHYL) UREA
CAS Reg.No.(or other ID)	95-35-2
Regnum	175.105 177.2600

From www.fda.gov

2D Structure
CID	66766
IUPAC Name	1,3-bis(1,3-benzothiazol-2-ylsulfanylmethyl)urea
InChI	InChI=1S/C17H14N4OS4/c22-15(18-9-23-16-20-11-5-1-3-7-13(11)25-16)19-10-24-17-21-12-6-2-4-8-14(12)26-17/h1-8H,9-10H2,(H2,18,19,22)
InChI Key	WYHIYIVTCWNVCW-UHFFFAOYSA-N
Canonical SMILES	C1=CC=C2C(=C1)N=C(S2)SCNC(=O)NCSC3=NC4=CC=CC=C4S3
Molecular Formula	C17H14N4OS4
Wikipedia	1,3-bis(benzothiazol-2-ylthiomethyl)urea

From Pubchem

Property Name	Property Value
Molecular Weight	418.566
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Complexity	446.0
CACTVS Substructure Key Fingerprint	A A A D c c B 7 o A B w A A A A A A A A A A A A A A A A A W L A A A A w Y A A A A A A A A F g B / g A A H g Q Q A A A A C A i B V g S x w b L I E A i s A S R i V A C D 8 a B h C j h I m L w 4 Z J i I I K L g k Z G E I A h o g g B 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	174.0
Monoisotopic Mass	418.005
Exact Mass	418.005
XLogP3	None
XLogP3-AA	5.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	26
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+	0.9605
Human Intestinal Absorption	HIA+	0.9717
Caco-2 Permeability	Caco2-	0.6031
P-glycoprotein Substrate	Non-substrate	0.6528
P-glycoprotein Inhibitor	Non-inhibitor	0.6693
P-glycoprotein Inhibitor	Inhibitor	0.6401
Renal Organic Cation Transporter	Non-inhibitor	0.5669
Distribution
Subcellular localization	Mitochondria	0.6048
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7925
CYP450 2D6 Substrate	Non-substrate	0.7652
CYP450 3A4 Substrate	Non-substrate	0.7305
CYP450 1A2 Inhibitor	Inhibitor	0.7976
CYP450 2C9 Inhibitor	Inhibitor	0.5322
CYP450 2D6 Inhibitor	Non-inhibitor	0.6397
CYP450 2C19 Inhibitor	Inhibitor	0.7423
CYP450 3A4 Inhibitor	Inhibitor	0.8266
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9705
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9716
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6547
AMES Toxicity	Non AMES toxic	0.5338
Carcinogens	Non-carcinogens	0.9110
Fish Toxicity	High FHMT	0.9300
Tetrahymena Pyriformis Toxicity	High TPT	0.9745
Honey Bee Toxicity	Low HBT	0.5995
Biodegradation	Not ready biodegradable	0.9940
Acute Oral Toxicity	III	0.6642
Carcinogenicity (Three-class)	Non-required	0.5416

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3641	LogS
Caco-2 Permeability	0.8568	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4200	LD50, mol/kg
Fish Toxicity	1.9044	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7079	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 Ureas Organonitrogen compounds Sulfenyl compounds Hydrocarbon derivatives Organic oxides Benzenoids Heteroaromatic compounds Carbonyl compounds Azacyclic compounds Thiazoles
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1,3-benzothiazole - Aryl thioether - Alkylarylthioether - Benzenoid - Azole - Thiazole - Heteroaromatic compound - Carbonic acid derivative - Urea - Thioether - Azacycle - Sulfenyl compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Organic oxygen 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).