4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide

C17H15N3S — CID 62770269

IUPAC4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cn2cc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C17H15N3S/c18-17(21)15-8-6-13(7-9-15)11-20-12-16(10-19-20)14-4-2-1-3-5-14/h1-10,12H,11H2,(H2,18,21)
InChIKeyJESAMBHPGSXRGL-UHFFFAOYSA-N
MW293.40 g/mol
LogP3.23
Rot. Bonds4

About 4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide

4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide (PubChem CID 62770269) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is 4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide
PubChem CID62770269
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC Name4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(Cn2cc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C17H15N3S/c18-17(21)15-8-6-13(7-9-15)11-20-12-16(10-19-20)14-4-2-1-3-5-14/h1-10,12H,11H2,(H2,18,21)
InChIKeyJESAMBHPGSXRGL-UHFFFAOYSA-N
XLogP3.23
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 53.23
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 4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide (CID 62770269) is 4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(Cn2cc(-c3ccccc3)cn2)cc1.
What is the InChIKey of 4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide?
The InChIKey is JESAMBHPGSXRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c18-17(21)15-8-6-13(7-9-15)11-20-12-16(10-19-20)14-4-2-1-3-5-14/h1-10,12H,11H2,(H2,18,21).
What are the key properties of 4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide?
4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide has a molecular weight of 293.40 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-phenylpyrazol-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 62770269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).