3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione

C15H18N2S — CID 106171698

IUPAC3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2CCC1=CCCC1
InChIInChI=1S/C15H18N2S/c1-11-6-7-14-13(10-11)16-15(18)17(14)9-8-12-4-2-3-5-12/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,16,18)
InChIKeyJSOPMPVUMVRCGO-UHFFFAOYSA-N
MW258.39 g/mol
LogP4.51
Rot. Bonds3

About 3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione

3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione (PubChem CID 106171698) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
PubChem CID106171698
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
SMILESCc1ccc2c(c1)[nH]c(=S)n2CCC1=CCCC1
InChIInChI=1S/C15H18N2S/c1-11-6-7-14-13(10-11)16-15(18)17(14)9-8-12-4-2-3-5-12/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,16,18)
InChIKeyJSOPMPVUMVRCGO-UHFFFAOYSA-N
XLogP4.51
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 ≤ 54.51
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-(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]-1H-benzimidazole-2-thione
CID 82089640
6-methyl-3-[2-(3-methylphenyl)ethyl]-1H-benzimidazole-2-thione
CID 63547293
6-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1H-benzimidazole-2-thione
CID 106419458
6-methyl-3-[(1-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
CID 63831401
3-[2-(cyclohexen-1-yl)ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 807484
3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107850902
4-chloro-3-[2-(cyclohexen-1-yl)ethyl]-1H-benzimidazole-2-thione
CID 107850927
6-methyl-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906761
6-methyl-3-(thiolan-2-ylmethyl)-1H-benzimidazole-2-thione
CID 80585764

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione (CID 106171698) is 3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione is Cc1ccc2c(c1)[nH]c(=S)n2CCC1=CCCC1.
What is the InChIKey of 3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione?
The InChIKey is JSOPMPVUMVRCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-11-6-7-14-13(10-11)16-15(18)17(14)9-8-12-4-2-3-5-12/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,16,18).
What are the key properties of 3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione?
3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione has a molecular weight of 258.39 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione is sourced from PubChem (CID 106171698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).