3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide

C11H10FN3S — CID 24700558

IUPAC3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cn2cccn2)c(F)c1
InChIInChI=1S/C11H10FN3S/c12-10-6-8(11(13)16)2-3-9(10)7-15-5-1-4-14-15/h1-6H,7H2,(H2,13,16)
InChIKeyOJIDETMQXXUWEY-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.70
Rot. Bonds3

About 3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide

3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide (PubChem CID 24700558) has the molecular formula C11H10FN3S and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide
PubChem CID24700558
Molecular FormulaC11H10FN3S
Molecular Weight235.29 g/mol
Exact Mass235.06
IUPAC Name3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccc(Cn2cccn2)c(F)c1
InChIInChI=1S/C11H10FN3S/c12-10-6-8(11(13)16)2-3-9(10)7-15-5-1-4-14-15/h1-6H,7H2,(H2,13,16)
InChIKeyOJIDETMQXXUWEY-UHFFFAOYSA-N
XLogP1.70
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.70
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-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61237223
3-fluoro-4-[(2-oxopyrimidin-1-yl)methyl]benzamide
CID 116618428
4-[(4-ethylpiperidin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 61421248
3-fluoro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 54977258
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-fluorobenzenecarbothioamide
CID 62772277
3-fluoro-4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 55135273
3-fluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzenecarbothioamide
CID 43585283
3-fluoro-4-[(2-oxopiperidin-1-yl)methyl]benzenecarbothioamide
CID 28824703
3-fluoro-4-(propoxymethyl)benzenecarbothioamide
CID 43248082
4-(pyrazol-1-ylmethyl)pyridine-2-carbothioamide
CID 63880930
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-3-fluorobenzenecarbothioamide
CID 29273112
3-fluoro-4-(phenylmethoxymethyl)benzenecarbothioamide
CID 24690791

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide (CID 24700558) is 3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide is NC(=S)c1ccc(Cn2cccn2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide?
The InChIKey is OJIDETMQXXUWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3S/c12-10-6-8(11(13)16)2-3-9(10)7-15-5-1-4-14-15/h1-6H,7H2,(H2,13,16).
What are the key properties of 3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide?
3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide has a molecular weight of 235.29 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide is sourced from PubChem (CID 24700558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).