5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide

C11H13N3OS — CID 3897079

IUPAC5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide
SMILESCC1CC(=O)NN1C(=S)Nc1ccccc1
InChIInChI=1S/C11H13N3OS/c1-8-7-10(15)13-14(8)11(16)12-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,16)(H,13,15)
InChIKeyJYTTWKPIMIFKQX-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.51
Rot. Bonds1

About 5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide

5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide (PubChem CID 3897079) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide
PubChem CID3897079
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide
SMILESCC1CC(=O)NN1C(=S)Nc1ccccc1
InChIInChI=1S/C11H13N3OS/c1-8-7-10(15)13-14(8)11(16)12-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,16)(H,13,15)
InChIKeyJYTTWKPIMIFKQX-UHFFFAOYSA-N
XLogP1.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-formyl-2,5-dimethyl-N-phenylpiperazine-1-carbothioamide
CID 3897047
(3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide
CID 778467
2-ethyl-3,5-dioxo-N-phenylpiperazine-1-carbothioamide
CID 116509235
2-methyl-1-N,4-N-diphenylpiperazine-1,4-dicarbothioamide
CID 4085607
3-methyl-N-phenyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 115612180
(3S)-3-methyl-N-phenylpiperidine-1-carbothioamide
CID 785499
3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide
CID 3003989
5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide
CID 4617182
3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
CID 115662460
(5S)-5-(4-methylphenyl)-2-oxo-N-phenyl-3,5-dihydro-1H-1,4-benzodiazepine-4-carbothioamide
CID 95789617
5-methyl-N,3-diphenyl-3,4-dihydropyrazole-2-carbothioamide
CID 2924934
4-methyl-3-oxo-N-phenyl-1,4-diazepane-1-carbothioamide
CID 102846819

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide?
The IUPAC name of 5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide (CID 3897079) is 5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide.
What is the SMILES notation for 5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide?
The canonical SMILES for 5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide is CC1CC(=O)NN1C(=S)Nc1ccccc1.
What is the InChIKey of 5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide?
The InChIKey is JYTTWKPIMIFKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-8-7-10(15)13-14(8)11(16)12-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,12,16)(H,13,15).
What are the key properties of 5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide?
5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide has a molecular weight of 235.31 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide is sourced from PubChem (CID 3897079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).