4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide

C12H12FN3S — CID 64763415

IUPAC4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide
SMILESCc1ccnn1Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C12H12FN3S/c1-8-4-5-15-16(8)7-9-6-10(13)2-3-11(9)12(14)17/h2-6H,7H2,1H3,(H2,14,17)
InChIKeyPBZPBSVMTAMIBN-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.01
Rot. Bonds3

About 4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide

4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 64763415) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide
PubChem CID64763415
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC Name4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide
SMILESCc1ccnn1Cc1cc(F)ccc1C(N)=S
InChIInChI=1S/C12H12FN3S/c1-8-4-5-15-16(8)7-9-6-10(13)2-3-11(9)12(14)17/h2-6H,7H2,1H3,(H2,14,17)
InChIKeyPBZPBSVMTAMIBN-UHFFFAOYSA-N
XLogP2.01
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 64763952
1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazole
CID 53443819
4-fluoro-2-[(3-methyl-6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 64765062
5-fluoro-2-[(6-oxopyridazin-1-yl)methyl]benzenecarbothioamide
CID 63293158
4-fluoro-2-[(4-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64764879
4-fluoro-2-[(2-propylimidazol-1-yl)methyl]benzenecarbothioamide
CID 64765991
1-[(4-fluorophenyl)methyl]-5-methylpyrazole
CID 63278751
2-(1,3-dihydroisoindol-2-ylmethyl)-4-fluorobenzenecarbothioamide
CID 64763763
4-fluoro-2-(methoxymethyl)benzenecarbothioamide
CID 64765248
1-[(2-fluoro-3-methoxyphenyl)methyl]-5-methylpyrazole
CID 104794972
4-fluoro-2-[(2-oxo-1-pyridinyl)methyl]benzenecarbothioamide
CID 64765428
2-[(2,2-dimethyl-3-oxopiperazin-1-yl)methyl]-4-fluorobenzenecarbothioamide
CID 64765611

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide (CID 64763415) is 4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide is Cc1ccnn1Cc1cc(F)ccc1C(N)=S.
What is the InChIKey of 4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is PBZPBSVMTAMIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S/c1-8-4-5-15-16(8)7-9-6-10(13)2-3-11(9)12(14)17/h2-6H,7H2,1H3,(H2,14,17).
What are the key properties of 4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide?
4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 249.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(5-methylpyrazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 64763415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).