1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide

C12H11FN4OS — CID 79519509

IUPAC1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2cccc(F)c2C(N)=S)n1
InChIInChI=1S/C12H11FN4OS/c1-15-12(18)8-5-6-17(16-8)9-4-2-3-7(13)10(9)11(14)19/h2-6H,1H3,(H2,14,19)(H,15,18)
InChIKeyTZFDDGOBVMUNLN-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.01
Rot. Bonds3

About 1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide

1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide (PubChem CID 79519509) has the molecular formula C12H11FN4OS and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide
PubChem CID79519509
Molecular FormulaC12H11FN4OS
Molecular Weight278.31 g/mol
Exact Mass278.06
IUPAC Name1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(-c2cccc(F)c2C(N)=S)n1
InChIInChI=1S/C12H11FN4OS/c1-15-12(18)8-5-6-17(16-8)9-4-2-3-7(13)10(9)11(14)19/h2-6H,1H3,(H2,14,19)(H,15,18)
InChIKeyTZFDDGOBVMUNLN-UHFFFAOYSA-N
XLogP1.01
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide (CID 79519509) is 1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(-c2cccc(F)c2C(N)=S)n1.
What is the InChIKey of 1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide?
The InChIKey is TZFDDGOBVMUNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4OS/c1-15-12(18)8-5-6-17(16-8)9-4-2-3-7(13)10(9)11(14)19/h2-6H,1H3,(H2,14,19)(H,15,18).
What are the key properties of 1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide?
1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide has a molecular weight of 278.31 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-carbamothioyl-3-fluorophenyl)-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 79519509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).