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

C15H18N2OS — CID 106171644

IUPAC3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2CCC1=CCCC1
InChIInChI=1S/C15H18N2OS/c1-18-12-6-7-14-13(10-12)16-15(19)17(14)9-8-11-4-2-3-5-11/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,16,19)
InChIKeyXIPSAHLUUGQSGJ-UHFFFAOYSA-N
MW274.39 g/mol
LogP4.21
Rot. Bonds4

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

3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione (PubChem CID 106171644) has the molecular formula C15H18N2OS and a molecular weight of 274.39 g/mol. Its IUPAC name is 3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione
PubChem CID106171644
Molecular FormulaC15H18N2OS
Molecular Weight274.39 g/mol
Exact Mass274.11
IUPAC Name3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione
SMILESCOc1ccc2c(c1)[nH]c(=S)n2CCC1=CCCC1
InChIInChI=1S/C15H18N2OS/c1-18-12-6-7-14-13(10-12)16-15(19)17(14)9-8-11-4-2-3-5-11/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,16,19)
InChIKeyXIPSAHLUUGQSGJ-UHFFFAOYSA-N
XLogP4.21
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(cyclopenten-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 106171698
3-[2-(cyclohexen-1-yl)ethyl]-6-methyl-1H-benzimidazole-2-thione
CID 107850907
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
3-[2-(cyclohexen-1-yl)ethyl]-5-methoxy-1H-imidazo[4,5-b]pyridine-2-thione
CID 107850902
6-methoxy-3-(2-thiomorpholin-4-ylethyl)-1H-benzimidazole-2-thione
CID 106326132
6-bromo-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659859
6-chloro-3-[2-(4-methoxyphenyl)ethyl]-1H-benzimidazole-2-thione
CID 43659243
methyl 4-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)butanoate
CID 83417923
6-methoxy-3-(3-methyl-2-propan-2-ylbutyl)-1H-benzimidazole-2-thione
CID 102906738
9-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-7H-purine-8-thione
CID 106171658
6-methoxy-3-(2-methylsulfanylpropyl)-1H-benzimidazole-2-thione
CID 113466679

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione?
The IUPAC name of 3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione (CID 106171644) is 3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione is COc1ccc2c(c1)[nH]c(=S)n2CCC1=CCCC1.
What is the InChIKey of 3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione?
The InChIKey is XIPSAHLUUGQSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2OS/c1-18-12-6-7-14-13(10-12)16-15(19)17(14)9-8-11-4-2-3-5-11/h4,6-7,10H,2-3,5,8-9H2,1H3,(H,16,19).
What are the key properties of 3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione?
3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione has a molecular weight of 274.39 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopenten-1-yl)ethyl]-6-methoxy-1H-benzimidazole-2-thione is sourced from PubChem (CID 106171644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).