2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone

C19H19N3OS — CID 72725099

IUPAC2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone
SMILESCc1nc(SCC(=O)c2ccccc2)n(Nc2ccccc2)c1C
InChIInChI=1S/C19H19N3OS/c1-14-15(2)22(21-17-11-7-4-8-12-17)19(20-14)24-13-18(23)16-9-5-3-6-10-16/h3-12,21H,13H2,1-2H3
InChIKeyAXNWGZYJJWPCES-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.35
Rot. Bonds6

About 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone

2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone (PubChem CID 72725099) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone.

Molecular Properties

Compound Name2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone
PubChem CID72725099
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone
SMILESCc1nc(SCC(=O)c2ccccc2)n(Nc2ccccc2)c1C
InChIInChI=1S/C19H19N3OS/c1-14-15(2)22(21-17-11-7-4-8-12-17)19(20-14)24-13-18(23)16-9-5-3-6-10-16/h3-12,21H,13H2,1-2H3
InChIKeyAXNWGZYJJWPCES-UHFFFAOYSA-N
XLogP4.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone?
The IUPAC name of 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone (CID 72725099) is 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone.
What is the SMILES notation for 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone?
The canonical SMILES for 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone is Cc1nc(SCC(=O)c2ccccc2)n(Nc2ccccc2)c1C.
What is the InChIKey of 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone?
The InChIKey is AXNWGZYJJWPCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-14-15(2)22(21-17-11-7-4-8-12-17)19(20-14)24-13-18(23)16-9-5-3-6-10-16/h3-12,21H,13H2,1-2H3.
What are the key properties of 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone?
2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone has a molecular weight of 337.45 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-anilino-4,5-dimethylimidazol-2-yl)sulfanyl-1-phenylethanone is sourced from PubChem (CID 72725099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).