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

C15H18N2S — CID 82089640

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1CCC1=CCCCC1
InChIInChI=1S/C15H18N2S/c18-15-16-13-8-4-5-9-14(13)17(15)11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H,16,18)
InChIKeyFARAEWHJMMRHQV-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.59
Rot. Bonds3

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

3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione (PubChem CID 82089640) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
PubChem CID82089640
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
SMILESS=c1[nH]c2ccccc2n1CCC1=CCCCC1
InChIInChI=1S/C15H18N2S/c18-15-16-13-8-4-5-9-14(13)17(15)11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H,16,18)
InChIKeyFARAEWHJMMRHQV-UHFFFAOYSA-N
XLogP4.59
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 54.59
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]-6-methyl-1H-benzimidazole-2-thione
CID 107850907
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 807484
3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazol-2-one
CID 82084909
3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 106171698
4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 107850927
3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione
CID 106171644
5,6-dichloro-3-[2-(cyclopenten-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 106171626
3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107850902
3-(3-methylbutyl)-1H-benzimidazole-2-thione
CID 950656
3-(2-sulfanylidene-3H-benzimidazol-1-yl)propanoic acid
CID 14453587
3-(3-aminopropyl)-1H-benzimidazole-2-thione
CID 83417654
3-[2-(2-fluorophenyl)ethyl]-1H-benzimidazole-2-thione
CID 29066010

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione (CID 82089640) is 3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione is S=c1[nH]c2ccccc2n1CCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione?
The InChIKey is FARAEWHJMMRHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c18-15-16-13-8-4-5-9-14(13)17(15)11-10-12-6-2-1-3-7-12/h4-6,8-9H,1-3,7,10-11H2,(H,16,18).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione?
3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione has a molecular weight of 258.39 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 82089640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).