6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione

C13H15ClN2OS — CID 43659275

IUPAC6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
SMILESOC1CCC(n2c(=S)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C13H15ClN2OS/c14-8-1-6-12-11(7-8)15-13(18)16(12)9-2-4-10(17)5-3-9/h1,6-7,9-10,17H,2-5H2,(H,15,18)
InChIKeyGKKAJZMJIURRBV-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.83
Rot. Bonds1

About 6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione

6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione (PubChem CID 43659275) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
PubChem CID43659275
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
SMILESOC1CCC(n2c(=S)[nH]c3cc(Cl)ccc32)CC1
InChIInChI=1S/C13H15ClN2OS/c14-8-1-6-12-11(7-8)15-13(18)16(12)9-2-4-10(17)5-3-9/h1,6-7,9-10,17H,2-5H2,(H,15,18)
InChIKeyGKKAJZMJIURRBV-UHFFFAOYSA-N
XLogP3.83
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 43660089
5-bromo-6-fluoro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 104966779
5-bromo-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione
CID 65347272
6-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione
CID 63547113
6-chloro-3-(2,2-dimethylcyclopentyl)-1H-benzimidazole-2-thione
CID 79870100
6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione
CID 79870990
6-chloro-3-piperidin-4-yl-1H-benzimidazol-2-one;hydrobromide
CID 70537571
3-(4-aminocyclohexyl)-6-chloro-1H-benzimidazol-2-one;hydrochloride
CID 118292535
6-chloro-3-(4-chlorophenyl)-1H-benzimidazole-2-thione
CID 43659314
6-chloro-3-cyclobutyl-5-fluoro-1H-benzimidazole-2-thione
CID 66078664
5-chloro-3-(oxan-3-yl)-1H-benzimidazole-2-thione
CID 113316106
6-iodo-3-(3-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 114548270

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione (CID 43659275) is 6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione is OC1CCC(n2c(=S)[nH]c3cc(Cl)ccc32)CC1.
What is the InChIKey of 6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The InChIKey is GKKAJZMJIURRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c14-8-1-6-12-11(7-8)15-13(18)16(12)9-2-4-10(17)5-3-9/h1,6-7,9-10,17H,2-5H2,(H,15,18).
What are the key properties of 6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione has a molecular weight of 282.80 g/mol, XLogP of 3.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-hydroxycyclohexyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 43659275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).