5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide

C12H12FN3OS — CID 80580878

IUPAC5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCn1ccn(Cc2ccc(F)cc2C(N)=S)c1=O
InChIInChI=1S/C12H12FN3OS/c1-15-4-5-16(12(15)17)7-8-2-3-9(13)6-10(8)11(14)18/h2-6H,7H2,1H3,(H2,14,18)
InChIKeyFEKJARLTYJZQOK-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.01
Rot. Bonds3

About 5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide

5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 80580878) has the molecular formula C12H12FN3OS and a molecular weight of 265.31 g/mol. Its IUPAC name is 5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide
PubChem CID80580878
Molecular FormulaC12H12FN3OS
Molecular Weight265.31 g/mol
Exact Mass265.07
IUPAC Name5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide
SMILESCn1ccn(Cc2ccc(F)cc2C(N)=S)c1=O
InChIInChI=1S/C12H12FN3OS/c1-15-4-5-16(12(15)17)7-8-2-3-9(13)6-10(8)11(14)18/h2-6H,7H2,1H3,(H2,14,18)
InChIKeyFEKJARLTYJZQOK-UHFFFAOYSA-N
XLogP1.01
TPSA52.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide (CID 80580878) is 5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide is Cn1ccn(Cc2ccc(F)cc2C(N)=S)c1=O.
What is the InChIKey of 5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is FEKJARLTYJZQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3OS/c1-15-4-5-16(12(15)17)7-8-2-3-9(13)6-10(8)11(14)18/h2-6H,7H2,1H3,(H2,14,18).
What are the key properties of 5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide?
5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 265.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 80580878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).