N-TERT-BUTYL-2-BENZOTHIAZOLESULFENAMIDE

Mainterm	N-TERT-BUTYL-2-BENZOTHIAZOLESULFENAMIDE
CAS Reg.No.(or other ID)	95-31-8
Regnum	177.2600

From www.fda.gov

2D Structure
CID	7230
IUPAC Name	N-(1,3-benzothiazol-2-ylsulfanyl)-2-methylpropan-2-amine
InChI	InChI=1S/C11H14N2S2/c1-11(2,3)13-15-10-12-8-6-4-5-7-9(8)14-10/h4-7,13H,1-3H3
InChI Key	IUJLOAKJZQBENM-UHFFFAOYSA-N
Canonical SMILES	CC(C)(C)NSC1=NC2=CC=CC=C2S1
Molecular Formula	C11H14N2S2
Wikipedia	2-(tert-butylaminothio)benzothiazole

From Pubchem

Property Name	Property Value
Molecular Weight	238.367
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Complexity	215.0
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 Q Q A A A D I i B V g A y w b J I E A i k A S R i R A C D 8 a B h C j h I m D w w Z J g I I K L g k Z G E I A h g k A 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	78.5
Monoisotopic Mass	238.06
Exact Mass	238.06
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.9436
Human Intestinal Absorption	HIA+	0.9955
Caco-2 Permeability	Caco2-	0.5869
P-glycoprotein Substrate	Non-substrate	0.6451
P-glycoprotein Inhibitor	Non-inhibitor	0.5837
P-glycoprotein Inhibitor	Non-inhibitor	0.8256
Renal Organic Cation Transporter	Non-inhibitor	0.8560
Distribution
Subcellular localization	Mitochondria	0.5487
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8547
CYP450 2D6 Substrate	Non-substrate	0.8213
CYP450 3A4 Substrate	Non-substrate	0.6297
CYP450 1A2 Inhibitor	Inhibitor	0.6992
CYP450 2C9 Inhibitor	Non-inhibitor	0.5350
CYP450 2D6 Inhibitor	Non-inhibitor	0.7974
CYP450 2C19 Inhibitor	Inhibitor	0.7060
CYP450 3A4 Inhibitor	Inhibitor	0.5367
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.9002
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9755
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8921
AMES Toxicity	Non AMES toxic	0.8094
Carcinogens	Non-carcinogens	0.8869
Fish Toxicity	High FHMT	0.9678
Tetrahymena Pyriformis Toxicity	High TPT	0.9217
Honey Bee Toxicity	High HBT	0.6199
Biodegradation	Not ready biodegradable	1.0000
Acute Oral Toxicity	III	0.6086
Carcinogenicity (Three-class)	Non-required	0.5275

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.3566	LogS
Caco-2 Permeability	1.1476	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9135	LD50, mol/kg
Fish Toxicity	0.9988	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.8041	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 Organosulfenic acid amides Sulfenyl compounds Hydrocarbon derivatives Thiazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	1,3-benzothiazole - Benzenoid - Heteroaromatic compound - Thiazole - Azole - Azacycle - Sulfenyl compound - Organosulfenic acid amide - 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).