2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile

C15H12N4OS — CID 81301506

IUPAC2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(Sc2nc3ccc(N)cc3[nH]2)c1
InChIInChI=1S/C15H12N4OS/c1-20-11-4-2-9(8-16)14(7-11)21-15-18-12-5-3-10(17)6-13(12)19-15/h2-7H,17H2,1H3,(H,18,19)
InChIKeyFOOFKWLIGJJVJV-UHFFFAOYSA-N
MW296.36 g/mol
LogP3.18
Rot. Bonds3

About 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile

2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile (PubChem CID 81301506) has the molecular formula C15H12N4OS and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile
PubChem CID81301506
Molecular FormulaC15H12N4OS
Molecular Weight296.36 g/mol
Exact Mass296.07
IUPAC Name2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)c(Sc2nc3ccc(N)cc3[nH]2)c1
InChIInChI=1S/C15H12N4OS/c1-20-11-4-2-9(8-16)14(7-11)21-15-18-12-5-3-10(17)6-13(12)19-15/h2-7H,17H2,1H3,(H,18,19)
InChIKeyFOOFKWLIGJJVJV-UHFFFAOYSA-N
XLogP3.18
TPSA87.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile?
The IUPAC name of 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile (CID 81301506) is 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile is COc1ccc(C#N)c(Sc2nc3ccc(N)cc3[nH]2)c1.
What is the InChIKey of 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile?
The InChIKey is FOOFKWLIGJJVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4OS/c1-20-11-4-2-9(8-16)14(7-11)21-15-18-12-5-3-10(17)6-13(12)19-15/h2-7H,17H2,1H3,(H,18,19).
What are the key properties of 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile?
2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile has a molecular weight of 296.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-1H-benzimidazol-2-yl)sulfanyl]-4-methoxybenzonitrile is sourced from PubChem (CID 81301506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).