4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide

C12H12FN3OS — CID 107024935

IUPAC4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide
SMILESO=C(NCCn1ccnc1)c1ccc(F)c(S)c1
InChIInChI=1S/C12H12FN3OS/c13-10-2-1-9(7-11(10)18)12(17)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,18H,4,6H2,(H,15,17)
InChIKeyDSNLFAIORAWZTQ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.74
Rot. Bonds4

About 4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide

4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide (PubChem CID 107024935) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide
PubChem CID107024935
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide
SMILESO=C(NCCn1ccnc1)c1ccc(F)c(S)c1
InChIInChI=1S/C12H12FN3OS/c13-10-2-1-9(7-11(10)18)12(17)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,18H,4,6H2,(H,15,17)
InChIKeyDSNLFAIORAWZTQ-UHFFFAOYSA-N
XLogP1.74
TPSA46.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-(2-imidazol-1-ylethyl)benzamide
CID 47019718
4-fluoro-N-(1-imidazol-1-ylpropan-2-yl)-3-sulfanylbenzamide
CID 107025352
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
3,5-difluoro-N-(2-imidazol-1-ylethyl)-4-(methylamino)benzamide
CID 63185767
4-amino-3-fluoro-N-(4-imidazol-1-ylbutyl)benzamide
CID 62681162
4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide
CID 112705775
N-(2-imidazol-1-ylethyl)-3-methyl-4-(methylamino)benzamide
CID 63213649
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
3,5-dibromo-N-(2-imidazol-1-ylethyl)benzamide
CID 103907789
3-fluoro-N-(2-imidazol-1-ylethyl)pyridine-4-carboxamide
CID 115645510
4-fluoro-N-propyl-3-sulfanylbenzamide
CID 107019371
4-amino-N-(2-imidazol-1-ylethyl)-3-methoxybenzamide
CID 104782700

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide?
The IUPAC name of 4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide (CID 107024935) is 4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide.
What is the SMILES notation for 4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide?
The canonical SMILES for 4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide is O=C(NCCn1ccnc1)c1ccc(F)c(S)c1.
What is the InChIKey of 4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide?
The InChIKey is DSNLFAIORAWZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c13-10-2-1-9(7-11(10)18)12(17)15-4-6-16-5-3-14-8-16/h1-3,5,7-8,18H,4,6H2,(H,15,17).
What are the key properties of 4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide?
4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide has a molecular weight of 265.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide is sourced from PubChem (CID 107024935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).