3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide

C13H14FN3S — CID 62351267

IUPAC3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESCc1ncn(Cc2cc(C(N)=S)ccc2F)c1C
InChIInChI=1S/C13H14FN3S/c1-8-9(2)17(7-16-8)6-11-5-10(13(15)18)3-4-12(11)14/h3-5,7H,6H2,1-2H3,(H2,15,18)
InChIKeyCIZWPPHEEVRFCB-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.32
Rot. Bonds3

About 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide

3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide (PubChem CID 62351267) has the molecular formula C13H14FN3S and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide
PubChem CID62351267
Molecular FormulaC13H14FN3S
Molecular Weight263.34 g/mol
Exact Mass263.09
IUPAC Name3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide
SMILESCc1ncn(Cc2cc(C(N)=S)ccc2F)c1C
InChIInChI=1S/C13H14FN3S/c1-8-9(2)17(7-16-8)6-11-5-10(13(15)18)3-4-12(11)14/h3-5,7H,6H2,1-2H3,(H2,15,18)
InChIKeyCIZWPPHEEVRFCB-UHFFFAOYSA-N
XLogP2.32
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide 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

5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzenecarbothioamide
CID 114012086
3-[(4,5-dimethylimidazol-1-yl)methyl]benzenecarbothioamide
CID 62351814
1-[3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107456554
5-chloro-2-[(4,5-dimethylimidazol-1-yl)methyl]aniline
CID 62352131
4-fluoro-3-[(4-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 24701063
4-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61237223
4-fluoro-3-[(2-methylimidazol-1-yl)methyl]benzamide
CID 63811780
4-fluoro-3-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 102743968
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
3-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
CID 29274230
5-[(4,5-dimethylimidazol-1-yl)methyl]-2-fluorobenzoic acid
CID 107880972
4-fluoro-3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 114678673

Frequently Asked Questions

What is the IUPAC name of 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide?
The IUPAC name of 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide (CID 62351267) is 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide.
What is the SMILES notation for 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide?
The canonical SMILES for 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide is Cc1ncn(Cc2cc(C(N)=S)ccc2F)c1C.
What is the InChIKey of 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide?
The InChIKey is CIZWPPHEEVRFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3S/c1-8-9(2)17(7-16-8)6-11-5-10(13(15)18)3-4-12(11)14/h3-5,7H,6H2,1-2H3,(H2,15,18).
What are the key properties of 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide?
3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide has a molecular weight of 263.34 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,5-dimethylimidazol-1-yl)methyl]-4-fluorobenzenecarbothioamide is sourced from PubChem (CID 62351267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).