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

C13H15ClN2OS — CID 62358714

IUPAC4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione
SMILESOC1CCCCC1n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C13H15ClN2OS/c14-8-4-3-5-9-12(8)16(13(18)15-9)10-6-1-2-7-11(10)17/h3-5,10-11,17H,1-2,6-7H2,(H,15,18)
InChIKeyGAIXFWDFWVMJFT-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.83
Rot. Bonds1

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

4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione (PubChem CID 62358714) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione
PubChem CID62358714
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione
SMILESOC1CCCCC1n1c(=S)[nH]c2cccc(Cl)c21
InChIInChI=1S/C13H15ClN2OS/c14-8-4-3-5-9-12(8)16(13(18)15-9)10-6-1-2-7-11(10)17/h3-5,10-11,17H,1-2,6-7H2,(H,15,18)
InChIKeyGAIXFWDFWVMJFT-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

4-chloro-3-(2-methylcyclohexyl)-1H-benzimidazole-2-thione
CID 43660121
4-chloro-3-cyclooctyl-1H-benzimidazole-2-thione
CID 43659865
4-chloro-3-(2-methylcyclopentyl)-1H-benzimidazole-2-thione
CID 63547484
4-chloro-3-(2-methyloxolan-3-yl)-1H-benzimidazole-2-thione
CID 82728537
4-chloro-3-(oxolan-3-yl)-1H-benzimidazole-2-thione
CID 80713542
4-chloro-3-(2,2-dimethylcyclopentyl)-1H-benzimidazole-2-thione
CID 79871584
4-chloro-3-(2,2-dimethylcyclopropyl)-1H-benzimidazole-2-thione
CID 63546935
4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione
CID 55222052
4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 63318454
3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione
CID 62358715
4-chloro-3-(1-cyclopropylethyl)-1H-benzimidazole-2-thione
CID 43661044
3-[(2-chlorophenoxy)methyl]-4-[(1R,2R)-2-hydroxycyclohexyl]-1H-1,2,4-triazole-5-thione
CID 11566283

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione (CID 62358714) is 4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione is OC1CCCCC1n1c(=S)[nH]c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
The InChIKey is GAIXFWDFWVMJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c14-8-4-3-5-9-12(8)16(13(18)15-9)10-6-1-2-7-11(10)17/h3-5,10-11,17H,1-2,6-7H2,(H,15,18).
What are the key properties of 4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione?
4-chloro-3-(2-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 4-chloro-3-(2-hydroxycyclohexyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 62358714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).