1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide

C11H9FN4OS — CID 64781527

IUPAC1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(-c2ccc(C(N)=S)cc2F)n1
InChIInChI=1S/C11H9FN4OS/c12-7-5-6(11(14)18)1-2-9(7)16-4-3-8(15-16)10(13)17/h1-5H,(H2,13,17)(H2,14,18)
InChIKeyBOGCQYUVSHBFEP-UHFFFAOYSA-N
MW264.29 g/mol
LogP0.74
Rot. Bonds3

About 1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide

1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide (PubChem CID 64781527) has the molecular formula C11H9FN4OS and a molecular weight of 264.29 g/mol. Its IUPAC name is 1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide
PubChem CID64781527
Molecular FormulaC11H9FN4OS
Molecular Weight264.29 g/mol
Exact Mass264.05
IUPAC Name1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(-c2ccc(C(N)=S)cc2F)n1
InChIInChI=1S/C11H9FN4OS/c12-7-5-6(11(14)18)1-2-9(7)16-4-3-8(15-16)10(13)17/h1-5H,(H2,13,17)(H2,14,18)
InChIKeyBOGCQYUVSHBFEP-UHFFFAOYSA-N
XLogP0.74
TPSA86.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 50.74
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-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide (CID 64781527) is 1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide is NC(=O)c1ccn(-c2ccc(C(N)=S)cc2F)n1.
What is the InChIKey of 1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide?
The InChIKey is BOGCQYUVSHBFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN4OS/c12-7-5-6(11(14)18)1-2-9(7)16-4-3-8(15-16)10(13)17/h1-5H,(H2,13,17)(H2,14,18).
What are the key properties of 1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide?
1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide has a molecular weight of 264.29 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamothioyl-2-fluorophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 64781527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).