N-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide

C12H12FN3S — CID 17380850

IUPACN-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide
SMILESCc1cnn(C(=S)NCc2ccc(F)cc2)c1
InChIInChI=1S/C12H12FN3S/c1-9-6-15-16(8-9)12(17)14-7-10-2-4-11(13)5-3-10/h2-6,8H,7H2,1H3,(H,14,17)
InChIKeyRZKPOADLRCRHGN-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.25
Rot. Bonds2

About N-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide

N-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide (PubChem CID 17380850) has the molecular formula C12H12FN3S and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide
PubChem CID17380850
Molecular FormulaC12H12FN3S
Molecular Weight249.31 g/mol
Exact Mass249.07
IUPAC NameN-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide
SMILESCc1cnn(C(=S)NCc2ccc(F)cc2)c1
InChIInChI=1S/C12H12FN3S/c1-9-6-15-16(8-9)12(17)14-7-10-2-4-11(13)5-3-10/h2-6,8H,7H2,1H3,(H,14,17)
InChIKeyRZKPOADLRCRHGN-UHFFFAOYSA-N
XLogP2.25
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide (CID 17380850) is N-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide is Cc1cnn(C(=S)NCc2ccc(F)cc2)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide?
The InChIKey is RZKPOADLRCRHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3S/c1-9-6-15-16(8-9)12(17)14-7-10-2-4-11(13)5-3-10/h2-6,8H,7H2,1H3,(H,14,17).
What are the key properties of N-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide?
N-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide has a molecular weight of 249.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-4-methylpyrazole-1-carbothioamide is sourced from PubChem (CID 17380850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).