2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide

C10H9FN4OS — CID 107781286

IUPAC2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide
SMILESNC(=O)c1cc(Sc2ncc[nH]2)c(F)cc1N
InChIInChI=1S/C10H9FN4OS/c11-6-4-7(12)5(9(13)16)3-8(6)17-10-14-1-2-15-10/h1-4H,12H2,(H2,13,16)(H,14,15)
InChIKeyZEJBTILOHAHNSE-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.38
Rot. Bonds3

About 2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide

2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide (PubChem CID 107781286) has the molecular formula C10H9FN4OS and a molecular weight of 252.27 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide.

Molecular Properties

Compound Name2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide
PubChem CID107781286
Molecular FormulaC10H9FN4OS
Molecular Weight252.27 g/mol
Exact Mass252.05
IUPAC Name2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide
SMILESNC(=O)c1cc(Sc2ncc[nH]2)c(F)cc1N
InChIInChI=1S/C10H9FN4OS/c11-6-4-7(12)5(9(13)16)3-8(6)17-10-14-1-2-15-10/h1-4H,12H2,(H2,13,16)(H,14,15)
InChIKeyZEJBTILOHAHNSE-UHFFFAOYSA-N
XLogP1.38
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide?
The IUPAC name of 2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide (CID 107781286) is 2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide.
What is the SMILES notation for 2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide?
The canonical SMILES for 2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide is NC(=O)c1cc(Sc2ncc[nH]2)c(F)cc1N.
What is the InChIKey of 2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide?
The InChIKey is ZEJBTILOHAHNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN4OS/c11-6-4-7(12)5(9(13)16)3-8(6)17-10-14-1-2-15-10/h1-4H,12H2,(H2,13,16)(H,14,15).
What are the key properties of 2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide?
2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide has a molecular weight of 252.27 g/mol, XLogP of 1.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-(1H-imidazol-2-ylsulfanyl)benzamide is sourced from PubChem (CID 107781286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).