3-cyclohexyl-1H-benzimidazole-2-thione

C13H16N2S — CID 773465

IUPAC3-cyclohexyl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1C1CCCCC1
InChIInChI=1S/C13H16N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,14,16)
InChIKeyDTPHNYFVOAAXFP-UHFFFAOYSA-N
MW232.35 g/mol
LogP4.20
Rot. Bonds1

About 3-cyclohexyl-1H-benzimidazole-2-thione

3-cyclohexyl-1H-benzimidazole-2-thione (PubChem CID 773465) has the molecular formula C13H16N2S and a molecular weight of 232.35 g/mol. Its IUPAC name is 3-cyclohexyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-cyclohexyl-1H-benzimidazole-2-thione
PubChem CID773465
Molecular FormulaC13H16N2S
Molecular Weight232.35 g/mol
Exact Mass232.10
IUPAC Name3-cyclohexyl-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1C1CCCCC1
InChIInChI=1S/C13H16N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,14,16)
InChIKeyDTPHNYFVOAAXFP-UHFFFAOYSA-N
XLogP4.20
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-cyclohexyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-cyclohexyl-1H-benzimidazole-2-thione (CID 773465) is 3-cyclohexyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-cyclohexyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-cyclohexyl-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-1H-benzimidazole-2-thione?
The InChIKey is DTPHNYFVOAAXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2S/c16-13-14-11-8-4-5-9-12(11)15(13)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,14,16).
What are the key properties of 3-cyclohexyl-1H-benzimidazole-2-thione?
3-cyclohexyl-1H-benzimidazole-2-thione has a molecular weight of 232.35 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 773465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).