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

C14H17ClN2S — CID 55222052

IUPAC4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2n1CCC1CCCC1
InChIInChI=1S/C14H17ClN2S/c15-11-6-3-7-12-13(11)17(14(18)16-12)9-8-10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9H2,(H,16,18)
InChIKeyCGDFTNAZMRYGJC-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.93
Rot. Bonds3

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

4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione (PubChem CID 55222052) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is 4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione
PubChem CID55222052
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC Name4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2n1CCC1CCCC1
InChIInChI=1S/C14H17ClN2S/c15-11-6-3-7-12-13(11)17(14(18)16-12)9-8-10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9H2,(H,16,18)
InChIKeyCGDFTNAZMRYGJC-UHFFFAOYSA-N
XLogP4.93
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.93
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 4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione (CID 55222052) is 4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione is S=c1[nH]c2cccc(Cl)c2n1CCC1CCCC1.
What is the InChIKey of 4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione?
The InChIKey is CGDFTNAZMRYGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c15-11-6-3-7-12-13(11)17(14(18)16-12)9-8-10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9H2,(H,16,18).
What are the key properties of 4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione?
4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione has a molecular weight of 280.82 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione is sourced from PubChem (CID 55222052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).