2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide

C12H9F3N4OS — CID 140947599

IUPAC2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide
SMILESNC(=O)c1ccccc1C(=S)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C12H9F3N4OS/c13-12(14,15)8-5-9(19-18-8)17-11(21)7-4-2-1-3-6(7)10(16)20/h1-5H,(H2,16,20)(H2,17,18,19,21)
InChIKeyBENHMZSAFFUIJO-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.32
Rot. Bonds3

About 2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide

2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide (PubChem CID 140947599) has the molecular formula C12H9F3N4OS and a molecular weight of 314.29 g/mol. Its IUPAC name is 2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide
PubChem CID140947599
Molecular FormulaC12H9F3N4OS
Molecular Weight314.29 g/mol
Exact Mass314.04
IUPAC Name2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide
SMILESNC(=O)c1ccccc1C(=S)Nc1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C12H9F3N4OS/c13-12(14,15)8-5-9(19-18-8)17-11(21)7-4-2-1-3-6(7)10(16)20/h1-5H,(H2,16,20)(H2,17,18,19,21)
InChIKeyBENHMZSAFFUIJO-UHFFFAOYSA-N
XLogP2.32
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.32
H-Bond Donors ≤ 53
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 2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide?
The IUPAC name of 2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide (CID 140947599) is 2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide.
What is the SMILES notation for 2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide?
The canonical SMILES for 2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide is NC(=O)c1ccccc1C(=S)Nc1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of 2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide?
The InChIKey is BENHMZSAFFUIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N4OS/c13-12(14,15)8-5-9(19-18-8)17-11(21)7-4-2-1-3-6(7)10(16)20/h1-5H,(H2,16,20)(H2,17,18,19,21).
What are the key properties of 2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide?
2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide has a molecular weight of 314.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]carbamothioyl]benzamide is sourced from PubChem (CID 140947599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).