2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile

C19H17N3OS — CID 38900790

IUPAC2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile
SMILESCN1C(=C(C#N)C(=O)CSc2ccccc2)N(C)c2ccccc21
InChIInChI=1S/C19H17N3OS/c1-21-16-10-6-7-11-17(16)22(2)19(21)15(12-20)18(23)13-24-14-8-4-3-5-9-14/h3-11H,13H2,1-2H3
InChIKeyZLQKLWYKRYAIKN-UHFFFAOYSA-N
MW335.43 g/mol
LogP3.67
Rot. Bonds4

About 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile

2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile (PubChem CID 38900790) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile.

Molecular Properties

Compound Name2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile
PubChem CID38900790
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile
SMILESCN1C(=C(C#N)C(=O)CSc2ccccc2)N(C)c2ccccc21
InChIInChI=1S/C19H17N3OS/c1-21-16-10-6-7-11-17(16)22(2)19(21)15(12-20)18(23)13-24-14-8-4-3-5-9-14/h3-11H,13H2,1-2H3
InChIKeyZLQKLWYKRYAIKN-UHFFFAOYSA-N
XLogP3.67
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile?
The IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile (CID 38900790) is 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile.
What is the SMILES notation for 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile?
The canonical SMILES for 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile is CN1C(=C(C#N)C(=O)CSc2ccccc2)N(C)c2ccccc21.
What is the InChIKey of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile?
The InChIKey is ZLQKLWYKRYAIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-21-16-10-6-7-11-17(16)22(2)19(21)15(12-20)18(23)13-24-14-8-4-3-5-9-14/h3-11H,13H2,1-2H3.
What are the key properties of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile?
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile has a molecular weight of 335.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-phenylsulfanylbutanenitrile is sourced from PubChem (CID 38900790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).