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

C15H15N3OS — CID 15261906

IUPAC3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc(NCn2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C15H15N3OS/c1-19-12-8-6-11(7-9-12)16-10-18-14-5-3-2-4-13(14)17-15(18)20/h2-9,16H,10H2,1H3,(H,17,20)
InChIKeyWWPVQMSGBSHYDY-UHFFFAOYSA-N
MW285.37 g/mol
LogP3.78
Rot. Bonds4

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

3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione (PubChem CID 15261906) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is 3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione.

Molecular Properties

Compound Name3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione
PubChem CID15261906
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC Name3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione
SMILESCOc1ccc(NCn2c(=S)[nH]c3ccccc32)cc1
InChIInChI=1S/C15H15N3OS/c1-19-12-8-6-11(7-9-12)16-10-18-14-5-3-2-4-13(14)17-15(18)20/h2-9,16H,10H2,1H3,(H,17,20)
InChIKeyWWPVQMSGBSHYDY-UHFFFAOYSA-N
XLogP3.78
TPSA41.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione?
The IUPAC name of 3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione (CID 15261906) is 3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione.
What is the SMILES notation for 3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione?
The canonical SMILES for 3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione is COc1ccc(NCn2c(=S)[nH]c3ccccc32)cc1.
What is the InChIKey of 3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione?
The InChIKey is WWPVQMSGBSHYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3OS/c1-19-12-8-6-11(7-9-12)16-10-18-14-5-3-2-4-13(14)17-15(18)20/h2-9,16H,10H2,1H3,(H,17,20).
What are the key properties of 3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione?
3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione has a molecular weight of 285.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyanilino)methyl]-1H-benzimidazole-2-thione is sourced from PubChem (CID 15261906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).