3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione

C14H18N2OS — CID 62358715

IUPAC3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2C1CCCCC1O
InChIInChI=1S/C14H18N2OS/c1-9-6-7-11-10(8-9)15-14(18)16(11)12-4-2-3-5-13(12)17/h6-8,12-13,17H,2-5H2,1H3,(H,15,18)
InChIKeyLPOXNDIDATYYKQ-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.48
Rot. Bonds1

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

3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione (PubChem CID 62358715) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione
PubChem CID62358715
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2C1CCCCC1O
InChIInChI=1S/C14H18N2OS/c1-9-6-7-11-10(8-9)15-14(18)16(11)12-4-2-3-5-13(12)17/h6-8,12-13,17H,2-5H2,1H3,(H,15,18)
InChIKeyLPOXNDIDATYYKQ-UHFFFAOYSA-N
XLogP3.48
TPSA40.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione (CID 62358715) is 3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2C1CCCCC1O.
What is the InChIKey of 3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione?
The InChIKey is LPOXNDIDATYYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-9-6-7-11-10(8-9)15-14(18)16(11)12-4-2-3-5-13(12)17/h6-8,12-13,17H,2-5H2,1H3,(H,15,18).
What are the key properties of 3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione?
3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione has a molecular weight of 262.38 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxycyclohexyl)-6-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 62358715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).