N-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

C13H14FN3OS — CID 4879501

IUPACN-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nccn2C)cc1F
InChIInChI=1S/C13H14FN3OS/c1-9-3-4-10(7-11(9)14)16-12(18)8-19-13-15-5-6-17(13)2/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyISBCLDROAJZIBU-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.60
Rot. Bonds4

About N-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 4879501) has the molecular formula C13H14FN3OS and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID4879501
Molecular FormulaC13H14FN3OS
Molecular Weight279.34 g/mol
Exact Mass279.08
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESCc1ccc(NC(=O)CSc2nccn2C)cc1F
InChIInChI=1S/C13H14FN3OS/c1-9-3-4-10(7-11(9)14)16-12(18)8-19-13-15-5-6-17(13)2/h3-7H,8H2,1-2H3,(H,16,18)
InChIKeyISBCLDROAJZIBU-UHFFFAOYSA-N
XLogP2.60
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 4879501) is N-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is Cc1ccc(NC(=O)CSc2nccn2C)cc1F.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is ISBCLDROAJZIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3OS/c1-9-3-4-10(7-11(9)14)16-12(18)8-19-13-15-5-6-17(13)2/h3-7H,8H2,1-2H3,(H,16,18).
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 279.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 4879501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).