phenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone

C16H12N2OS — CID 838692

IUPACphenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone
SMILESO=C(c1ccccc1)n1ccn(-c2ccccc2)c1=S
InChIInChI=1S/C16H12N2OS/c19-15(13-7-3-1-4-8-13)18-12-11-17(16(18)20)14-9-5-2-6-10-14/h1-12H
InChIKeyPARGEQAQDUDZEM-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.70
Rot. Bonds2

About phenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone

phenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone (PubChem CID 838692) has the molecular formula C16H12N2OS and a molecular weight of 280.35 g/mol. Its IUPAC name is phenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone.

Molecular Properties

Compound Namephenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone
PubChem CID838692
Molecular FormulaC16H12N2OS
Molecular Weight280.35 g/mol
Exact Mass280.07
IUPAC Namephenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone
SMILESO=C(c1ccccc1)n1ccn(-c2ccccc2)c1=S
InChIInChI=1S/C16H12N2OS/c19-15(13-7-3-1-4-8-13)18-12-11-17(16(18)20)14-9-5-2-6-10-14/h1-12H
InChIKeyPARGEQAQDUDZEM-UHFFFAOYSA-N
XLogP3.70
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 phenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone?
The IUPAC name of phenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone (CID 838692) is phenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone.
What is the SMILES notation for phenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone?
The canonical SMILES for phenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone is O=C(c1ccccc1)n1ccn(-c2ccccc2)c1=S.
What is the InChIKey of phenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone?
The InChIKey is PARGEQAQDUDZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2OS/c19-15(13-7-3-1-4-8-13)18-12-11-17(16(18)20)14-9-5-2-6-10-14/h1-12H.
What are the key properties of phenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone?
phenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone has a molecular weight of 280.35 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-(3-phenyl-2-sulfanylideneimidazol-1-yl)methanone is sourced from PubChem (CID 838692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).