3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione

C15H14N2OS — CID 703809

IUPAC3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc(Cn2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C15H14N2OS/c1-18-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)16-15(17)19/h2-9H,10H2,1H3,(H,16,19)
InChIKeyNEXWZJQHECVSJG-UHFFFAOYSA-N
MW270.36 g/mol
LogP3.76
Rot. Bonds3

About 3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione

3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione (PubChem CID 703809) has the molecular formula C15H14N2OS and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
PubChem CID703809
Molecular FormulaC15H14N2OS
Molecular Weight270.36 g/mol
Exact Mass270.08
IUPAC Name3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc(Cn2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C15H14N2OS/c1-18-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)16-15(17)19/h2-9H,10H2,1H3,(H,16,19)
InChIKeyNEXWZJQHECVSJG-UHFFFAOYSA-N
XLogP3.76
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione (CID 703809) is 3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione is COc1ccc(Cn2c(=S)[nH]c3ccccc32)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione?
The InChIKey is NEXWZJQHECVSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS/c1-18-12-8-6-11(7-9-12)10-17-14-5-3-2-4-13(14)16-15(17)19/h2-9H,10H2,1H3,(H,16,19).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione?
3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione has a molecular weight of 270.36 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 703809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).