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

Methyl-2-mercaptobenzimidazole
CID 3034478
Methiuron
CID 3034319
1-Methyl-1H-benzimidazole-2-thiol
CID 1522244
(5S)-4,5,6,7-Tetrahydro-5-methyl-6-(3-methyl-2-buten-1-yl)imidazo(4,5,1-jk)(1,4)benzodiazepine-2(1H)-thione
CID 3000236
2H-Benzimidazole-2-thione, 1,3-dihydro-5-methyl-
CID 712373
4-Methyl-1,3-dihydrobenzimidazole-2-thione;ZINC
CID 57358321
1-Ethyl-1H-benzimidazole-2-thiol
CID 755555
GNF-Pf-4385
CID 759333
5-Methylbenzimidazolone
CID 223134
1,1-Dimethyl-3-(para-tolyl)-2-thiourea
CID 708394
N1-(4-methylphenyl)azepane-1-carbothioamide
CID 2731657
6,6'-methylenebis(1H-benzimidazole-2-thiol)
CID 802901

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).