N-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide

C17H14N4OS — CID 2818937

IUPACN-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(-c2ccccc2)[nH]n1)c1ccccc1
InChIInChI=1S/C17H14N4OS/c22-16(13-9-5-2-6-10-13)19-17(23)18-15-11-14(20-21-15)12-7-3-1-4-8-12/h1-11H,(H3,18,19,20,21,22,23)
InChIKeyFDQOFKZIFUCASM-UHFFFAOYSA-N
MW322.39 g/mol
LogP3.20
Rot. Bonds3

About N-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide

N-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide (PubChem CID 2818937) has the molecular formula C17H14N4OS and a molecular weight of 322.39 g/mol. Its IUPAC name is N-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide
PubChem CID2818937
Molecular FormulaC17H14N4OS
Molecular Weight322.39 g/mol
Exact Mass322.09
IUPAC NameN-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cc(-c2ccccc2)[nH]n1)c1ccccc1
InChIInChI=1S/C17H14N4OS/c22-16(13-9-5-2-6-10-13)19-17(23)18-15-11-14(20-21-15)12-7-3-1-4-8-12/h1-11H,(H3,18,19,20,21,22,23)
InChIKeyFDQOFKZIFUCASM-UHFFFAOYSA-N
XLogP3.20
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 53.20
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 N-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide (CID 2818937) is N-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide is O=C(NC(=S)Nc1cc(-c2ccccc2)[nH]n1)c1ccccc1.
What is the InChIKey of N-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide?
The InChIKey is FDQOFKZIFUCASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS/c22-16(13-9-5-2-6-10-13)19-17(23)18-15-11-14(20-21-15)12-7-3-1-4-8-12/h1-11H,(H3,18,19,20,21,22,23).
What are the key properties of N-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide?
N-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide has a molecular weight of 322.39 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenyl-1H-pyrazol-3-yl)carbamothioyl]benzamide is sourced from PubChem (CID 2818937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).