DIPENTAMETHYLENETHIURAM HEXASULFIDE

Mainterm	DIPENTAMETHYLENETHIURAM HEXASULFIDE
CAS Reg.No.(or other ID)	971-15-3
Regnum	177.2600

From www.fda.gov

2D Structure
CID	70414
IUPAC Name	(piperidine-1-carbothioylpentasulfanyl) piperidine-1-carbodithioate
InChI	InChI=1S/C12H20N2S8/c15-11(13-7-3-1-4-8-13)17-19-21-22-20-18-12(16)14-9-5-2-6-10-14/h1-10H2
InChI Key	HPFHYRNETZEPIV-UHFFFAOYSA-N
Canonical SMILES	C1CCN(CC1)C(=S)SSSSSSC(=S)N2CCCCC2
Molecular Formula	C12H20N2S8
Wikipedia	dipentamethylenethiuram hexasulfide

From Pubchem

Property Name	Property Value
Molecular Weight	448.786
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Complexity	321.0
CACTVS Substructure Key Fingerprint	A A A D c e B z A A B 4 A A A A A A A A A A A A A A A A A A A A A A A s W 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 Q A A A M A A A A E A A A A A A A A A A A A A A g A A A A I A A A A A A I A g A A E A A A A A A C A A A A Q 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	223.0
Monoisotopic Mass	447.939
Exact Mass	447.939
XLogP3	None
XLogP3-AA	5.1
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	22
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+	0.9857
Human Intestinal Absorption	HIA+	0.9416
Caco-2 Permeability	Caco2+	0.5484
P-glycoprotein Substrate	Non-substrate	0.5699
P-glycoprotein Inhibitor	Non-inhibitor	0.5304
P-glycoprotein Inhibitor	Non-inhibitor	0.9952
Renal Organic Cation Transporter	Inhibitor	0.6093
Distribution
Subcellular localization	Mitochondria	0.5672
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8455
CYP450 2D6 Substrate	Non-substrate	0.6874
CYP450 3A4 Substrate	Non-substrate	0.7379
CYP450 1A2 Inhibitor	Non-inhibitor	0.6446
CYP450 2C9 Inhibitor	Non-inhibitor	0.7206
CYP450 2D6 Inhibitor	Non-inhibitor	0.8429
CYP450 2C19 Inhibitor	Inhibitor	0.5715
CYP450 3A4 Inhibitor	Non-inhibitor	0.6387
CYP Inhibitory Promiscuity	High CYP Inhibitory Promiscuity	0.8220
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Strong inhibitor	0.5715
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.6364
AMES Toxicity	Non AMES toxic	0.6097
Carcinogens	Non-carcinogens	0.9265
Fish Toxicity	High FHMT	0.6690
Tetrahymena Pyriformis Toxicity	High TPT	0.9071
Honey Bee Toxicity	Low HBT	0.5188
Biodegradation	Not ready biodegradable	0.9526
Acute Oral Toxicity	III	0.6046
Carcinogenicity (Three-class)	Non-required	0.5008

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.2101	LogS
Caco-2 Permeability	1.3825	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	2.4596	LD50, mol/kg
Fish Toxicity	2.2362	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.7133	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Piperidines
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Piperidines
Alternative Parents	Organopnictogen compounds Hydrocarbon derivatives Organonitrogen compounds Azacyclic compounds
Molecular Framework	Aliphatic heteromonocyclic compounds
Substituents	Piperidine - Azacycle - Sulfenyl compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aliphatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.