3-methyl-1-phenylpyrazole-4-carbothioamide

C11H11N3S — CID 15166191

IUPAC3-methyl-1-phenylpyrazole-4-carbothioamide
SMILESCc1nn(-c2ccccc2)cc1C(N)=S
InChIInChI=1S/C11H11N3S/c1-8-10(11(12)15)7-14(13-8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,15)
InChIKeyZNPHPSDCEZGZKS-UHFFFAOYSA-N
MW217.30 g/mol
LogP1.81
Rot. Bonds2

About 3-methyl-1-phenylpyrazole-4-carbothioamide

3-methyl-1-phenylpyrazole-4-carbothioamide (PubChem CID 15166191) has the molecular formula C11H11N3S and a molecular weight of 217.30 g/mol. Its IUPAC name is 3-methyl-1-phenylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name3-methyl-1-phenylpyrazole-4-carbothioamide
PubChem CID15166191
Molecular FormulaC11H11N3S
Molecular Weight217.30 g/mol
Exact Mass217.07
IUPAC Name3-methyl-1-phenylpyrazole-4-carbothioamide
SMILESCc1nn(-c2ccccc2)cc1C(N)=S
InChIInChI=1S/C11H11N3S/c1-8-10(11(12)15)7-14(13-8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,15)
InChIKeyZNPHPSDCEZGZKS-UHFFFAOYSA-N
XLogP1.81
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.30
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-methylphenyl)-1-phenylpyrazole-4-carboxamide
CID 2360724
N-(1-aminopropan-2-yl)-N,3-dimethyl-1-phenylpyrazole-4-carboxamide
CID 119583661
3-[methyl-(3-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoic acid
CID 119232920
3-methyl-1-(2-methylphenyl)pyrazole-4-carboxamide
CID 91675755
1-phenyltriazole-4-carbothioamide
CID 50989602
2-[cyclopropyl-(3-methyl-1-phenylpyrazole-4-carbonyl)amino]acetic acid
CID 119195118
4-methyl-1-phenylpyrazol-3-amine
CID 12847947
3-methyl-1-phenyl-N-(1H-1,2,4-triazol-5-yl)pyrazole-4-carboxamide
CID 155944724
2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 119193123
[4-(1-aminoethyl)piperidin-1-yl]-(3-methyl-1-phenylpyrazol-4-yl)methanone;hydrochloride
CID 119519261
N-[3-(dimethylamino)propyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 45285661
1-(3-methyl-1-phenylpyrazole-4-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 119168408

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenylpyrazole-4-carbothioamide?
The IUPAC name of 3-methyl-1-phenylpyrazole-4-carbothioamide (CID 15166191) is 3-methyl-1-phenylpyrazole-4-carbothioamide.
What is the SMILES notation for 3-methyl-1-phenylpyrazole-4-carbothioamide?
The canonical SMILES for 3-methyl-1-phenylpyrazole-4-carbothioamide is Cc1nn(-c2ccccc2)cc1C(N)=S.
What is the InChIKey of 3-methyl-1-phenylpyrazole-4-carbothioamide?
The InChIKey is ZNPHPSDCEZGZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3S/c1-8-10(11(12)15)7-14(13-8)9-5-3-2-4-6-9/h2-7H,1H3,(H2,12,15).
What are the key properties of 3-methyl-1-phenylpyrazole-4-carbothioamide?
3-methyl-1-phenylpyrazole-4-carbothioamide has a molecular weight of 217.30 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenylpyrazole-4-carbothioamide is sourced from PubChem (CID 15166191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).