7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione

C15H20N2OS — CID 107414256

IUPAC7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1cccc2c1[nH]c(=S)n2CC1CCC(C)C1
InChIInChI=1S/C15H20N2OS/c1-10-6-7-11(8-10)9-17-12-4-3-5-13(18-2)14(12)16-15(17)19/h3-5,10-11H,6-9H2,1-2H3,(H,16,19)
InChIKeyJOICQMRAPVQDPY-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.14
Rot. Bonds3

About 7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione

7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 107414256) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
PubChem CID107414256
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1cccc2c1[nH]c(=S)n2CC1CCC(C)C1
InChIInChI=1S/C15H20N2OS/c1-10-6-7-11(8-10)9-17-12-4-3-5-13(18-2)14(12)16-15(17)19/h3-5,10-11H,6-9H2,1-2H3,(H,16,19)
InChIKeyJOICQMRAPVQDPY-UHFFFAOYSA-N
XLogP4.14
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione (CID 107414256) is 7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione is COc1cccc2c1[nH]c(=S)n2CC1CCC(C)C1.
What is the InChIKey of 7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is JOICQMRAPVQDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-10-6-7-11(8-10)9-17-12-4-3-5-13(18-2)14(12)16-15(17)19/h3-5,10-11H,6-9H2,1-2H3,(H,16,19).
What are the key properties of 7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione?
7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 276.40 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-[(3-methylcyclopentyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 107414256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).