4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione

C15H17ClN2S — CID 107850927

IUPAC4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2n1CCC1=CCCCC1
InChIInChI=1S/C15H17ClN2S/c16-12-7-4-8-13-14(12)18(15(19)17-13)10-9-11-5-2-1-3-6-11/h4-5,7-8H,1-3,6,9-10H2,(H,17,19)
InChIKeyKHRPMSMEVHLECP-UHFFFAOYSA-N
MW292.83 g/mol
LogP5.24
Rot. Bonds3

About 4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione

4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 107850927) has the molecular formula C15H17ClN2S and a molecular weight of 292.83 g/mol. Its IUPAC name is 4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID107850927
Molecular FormulaC15H17ClN2S
Molecular Weight292.83 g/mol
Exact Mass292.08
IUPAC Name4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2cccc(Cl)c2n1CCC1=CCCCC1
InChIInChI=1S/C15H17ClN2S/c16-12-7-4-8-13-14(12)18(15(19)17-13)10-9-11-5-2-1-3-6-11/h4-5,7-8H,1-3,6,9-10H2,(H,17,19)
InChIKeyKHRPMSMEVHLECP-UHFFFAOYSA-N
XLogP5.24
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.83
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 82089640
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 807484
5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 106171626
3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 107850907
4-chloro-3-(2-cyclopentylethyl)-1H-benzimidazole-2-thione
CID 55222052
4-chloro-3-[2-(1-methylpyrazol-4-yl)ethyl]-1H-benzimidazole-2-thione
CID 80688561
4-chloro-3-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 80689450
3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107850902
3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 106171698
4-chloro-3-[2-[cyclopentyl(methyl)amino]ethyl]-1H-benzimidazole-2-thione
CID 63318454
3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazol-2-one
CID 82084909
4-chloro-3-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419426

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione (CID 107850927) is 4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione is S=c1[nH]c2cccc(Cl)c2n1CCC1=CCCCC1.
What is the InChIKey of 4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is KHRPMSMEVHLECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2S/c16-12-7-4-8-13-14(12)18(15(19)17-13)10-9-11-5-2-1-3-6-11/h4-5,7-8H,1-3,6,9-10H2,(H,17,19).
What are the key properties of 4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione?
4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 292.83 g/mol, XLogP of 5.24, 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-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 107850927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).