6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione

C15H19ClN2S — CID 79870990

IUPAC6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione
SMILESCC1(C)CCCCC1n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C15H19ClN2S/c1-15(2)8-4-3-5-13(15)18-12-7-6-10(16)9-11(12)17-14(18)19/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,19)
InChIKeyWEBVYUYHHQSFMF-UHFFFAOYSA-N
MW294.85 g/mol
LogP5.49
Rot. Bonds1

About 6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione

6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione (PubChem CID 79870990) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione
PubChem CID79870990
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione
SMILESCC1(C)CCCCC1n1c(=S)[nH]c2cc(Cl)ccc21
InChIInChI=1S/C15H19ClN2S/c1-15(2)8-4-3-5-13(15)18-12-7-6-10(16)9-11(12)17-14(18)19/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,19)
InChIKeyWEBVYUYHHQSFMF-UHFFFAOYSA-N
XLogP5.49
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.85
LogP ≤ 55.49
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 6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione?
The IUPAC name of 6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione (CID 79870990) is 6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione is CC1(C)CCCCC1n1c(=S)[nH]c2cc(Cl)ccc21.
What is the InChIKey of 6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione?
The InChIKey is WEBVYUYHHQSFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c1-15(2)8-4-3-5-13(15)18-12-7-6-10(16)9-11(12)17-14(18)19/h6-7,9,13H,3-5,8H2,1-2H3,(H,17,19).
What are the key properties of 6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione?
6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione has a molecular weight of 294.85 g/mol, XLogP of 5.49, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2,2-dimethylcyclohexyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 79870990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).