5-methyl-N,1-diphenylpyrazole-4-carbothioamide

C17H15N3S — CID 867739

IUPAC5-methyl-N,1-diphenylpyrazole-4-carbothioamide
SMILESCc1c(C(=S)Nc2ccccc2)cnn1-c1ccccc1
InChIInChI=1S/C17H15N3S/c1-13-16(17(21)19-14-8-4-2-5-9-14)12-18-20(13)15-10-6-3-7-11-15/h2-12H,1H3,(H,19,21)
InChIKeyCYYMTAMKAQPVIJ-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.97
Rot. Bonds3

About 5-methyl-N,1-diphenylpyrazole-4-carbothioamide

5-methyl-N,1-diphenylpyrazole-4-carbothioamide (PubChem CID 867739) has the molecular formula C17H15N3S and a molecular weight of 293.39 g/mol. Its IUPAC name is 5-methyl-N,1-diphenylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-methyl-N,1-diphenylpyrazole-4-carbothioamide
PubChem CID867739
Molecular FormulaC17H15N3S
Molecular Weight293.39 g/mol
Exact Mass293.10
IUPAC Name5-methyl-N,1-diphenylpyrazole-4-carbothioamide
SMILESCc1c(C(=S)Nc2ccccc2)cnn1-c1ccccc1
InChIInChI=1S/C17H15N3S/c1-13-16(17(21)19-14-8-4-2-5-9-14)12-18-20(13)15-10-6-3-7-11-15/h2-12H,1H3,(H,19,21)
InChIKeyCYYMTAMKAQPVIJ-UHFFFAOYSA-N
XLogP3.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.97
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 5-methyl-N,1-diphenylpyrazole-4-carbothioamide?
The IUPAC name of 5-methyl-N,1-diphenylpyrazole-4-carbothioamide (CID 867739) is 5-methyl-N,1-diphenylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-methyl-N,1-diphenylpyrazole-4-carbothioamide?
The canonical SMILES for 5-methyl-N,1-diphenylpyrazole-4-carbothioamide is Cc1c(C(=S)Nc2ccccc2)cnn1-c1ccccc1.
What is the InChIKey of 5-methyl-N,1-diphenylpyrazole-4-carbothioamide?
The InChIKey is CYYMTAMKAQPVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c1-13-16(17(21)19-14-8-4-2-5-9-14)12-18-20(13)15-10-6-3-7-11-15/h2-12H,1H3,(H,19,21).
What are the key properties of 5-methyl-N,1-diphenylpyrazole-4-carbothioamide?
5-methyl-N,1-diphenylpyrazole-4-carbothioamide has a molecular weight of 293.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N,1-diphenylpyrazole-4-carbothioamide is sourced from PubChem (CID 867739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).