3-methyl-N-phenylpyrazole-1-carbothioamide

C11H11N3S — CID 716914

IUPAC3-methyl-N-phenylpyrazole-1-carbothioamide
SMILESCc1ccn(C(=S)Nc2ccccc2)n1
InChIInChI=1S/C11H11N3S/c1-9-7-8-14(13-9)11(15)12-10-5-3-2-4-6-10/h2-8H,1H3,(H,12,15)
InChIKeyPFSVMBJGYWTABG-UHFFFAOYSA-N
MW217.30 g/mol
LogP2.44
Rot. Bonds1

About 3-methyl-N-phenylpyrazole-1-carbothioamide

3-methyl-N-phenylpyrazole-1-carbothioamide (PubChem CID 716914) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 3-methyl-N-phenylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name3-methyl-N-phenylpyrazole-1-carbothioamide
PubChem CID716914
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name3-methyl-N-phenylpyrazole-1-carbothioamide
SMILESCc1ccn(C(=S)Nc2ccccc2)n1
InChIInChI=1S/C11H11N3S/c1-9-7-8-14(13-9)11(15)12-10-5-3-2-4-6-10/h2-8H,1H3,(H,12,15)
InChIKeyPFSVMBJGYWTABG-UHFFFAOYSA-N
XLogP2.44
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 52.44
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 3-methyl-N-phenylpyrazole-1-carbothioamide?
The IUPAC name of 3-methyl-N-phenylpyrazole-1-carbothioamide (CID 716914) is 3-methyl-N-phenylpyrazole-1-carbothioamide.
What is the SMILES notation for 3-methyl-N-phenylpyrazole-1-carbothioamide?
The canonical SMILES for 3-methyl-N-phenylpyrazole-1-carbothioamide is Cc1ccn(C(=S)Nc2ccccc2)n1.
What is the InChIKey of 3-methyl-N-phenylpyrazole-1-carbothioamide?
The InChIKey is PFSVMBJGYWTABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-9-7-8-14(13-9)11(15)12-10-5-3-2-4-6-10/h2-8H,1H3,(H,12,15).
What are the key properties of 3-methyl-N-phenylpyrazole-1-carbothioamide?
3-methyl-N-phenylpyrazole-1-carbothioamide has a molecular weight of 217.30 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-phenylpyrazole-1-carbothioamide is sourced from PubChem (CID 716914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).