ContaminantDB: 2-Benzothiazolesulfenamide, N,N-dicyclohexyl-

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 03:56:42 UTC

Update Date

2016-11-09 01:14:35 UTC

Accession Number

CHEM012487

Identification

Common Name

2-Benzothiazolesulfenamide, N,N-dicyclohexyl-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-(1,3-Benzothiazol-2-ylsulphanyl)-N-cyclohexylcyclohexanamine	Generator
N,N-Dicyclohexyl-2-benzothiazolesulfenamide	MeSH
N,N-DCBS Compound	MeSH

Chemical Formula

C₁₉H₂₆N₂S₂

Average Molecular Mass

346.550 g/mol

Monoisotopic Mass

346.154 g/mol

CAS Registry Number

4979-32-2

IUPAC Name

N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine

Traditional Name

N-(1,3-benzothiazol-2-ylsulfanyl)-N-cyclohexylcyclohexanamine

SMILES

C1CCC(CC1)N(SC1=NC2=CC=CC=C2S1)C1CCCCC1

InChI Identifier

InChI=1S/C19H26N2S2/c1-3-9-15(10-4-1)21(16-11-5-2-6-12-16)23-19-20-17-13-7-8-14-18(17)22-19/h7-8,13-16H,1-6,9-12H2

InChI Key

CMAUJSNXENPPOF-UHFFFAOYSA-N

Chemical Taxonomy

Description

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).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0027 g/L	ALOGPS
logP	6.51	ALOGPS
logP	6.36	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	5.25	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	16.13 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	97.7 m³·mol⁻¹	ChemAxon
Polarizability	40.19 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-3829000000-c27827dedf911ff52eae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9500000000-0c68a5e29b9156d86b18	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-9400000000-638023a2dcfab0d1d115	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0619000000-ea118f59962bf5ab7b11	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0159-0921000000-b864548f714be2f81ff3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-4910000000-c1db116f18ee1c3eb8f1	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-Benzothiazolesulfenamide, N,N-dicyclohexyl- (CHEM012487)

Structure for CHEM012487: 2-Benzothiazolesulfenamide, N,N-dicyclohexyl-