5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide

C13H17N3S — CID 4617182

IUPAC5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide
SMILESC=C1CC(C)(C)N(C(=S)Nc2ccccc2)N1
InChIInChI=1S/C13H17N3S/c1-10-9-13(2,3)16(15-10)12(17)14-11-7-5-4-6-8-11/h4-8,15H,1,9H2,2-3H3,(H,14,17)
InChIKeyHXEPLKRCODCLNC-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.89
Rot. Bonds1

About 5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide

5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide (PubChem CID 4617182) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide.

Molecular Properties

Compound Name5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide
PubChem CID4617182
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide
SMILESC=C1CC(C)(C)N(C(=S)Nc2ccccc2)N1
InChIInChI=1S/C13H17N3S/c1-10-9-13(2,3)16(15-10)12(17)14-11-7-5-4-6-8-11/h4-8,15H,1,9H2,2-3H3,(H,14,17)
InChIKeyHXEPLKRCODCLNC-UHFFFAOYSA-N
XLogP2.89
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.89
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

3,5,5-trimethyl-N-phenyl-4H-pyrazole-1-carbothioamide
CID 769151
1,5-dimethyl-3-N,7-N-diphenyl-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarbothioamide
CID 2215176
(3R)-3,5,5-trimethyl-N,2-diphenylpyrazolidine-1-carbothioamide
CID 778467
3,3-dimethyl-N-phenylpyrrolidine-1-carbothioamide
CID 115662460
3-bromo-3-methyl-2-oxo-N-phenylazetidine-1-carbothioamide
CID 3003989
5-methyl-3-oxo-N-phenylpyrazolidine-1-carbothioamide
CID 3897079
2,2,4-trimethyl-3-oxo-N-phenylpiperazine-1-carbothioamide
CID 115687514
4-hydroxy-1,2,2-trimethyl-6-oxo-N-phenyl-3H-pyridine-5-carbothioamide
CID 154674317
N-phenyl-4-propan-2-ylpiperazine-1-carbothioamide
CID 45366687
N-phenyl-1,2,4,5-tetrahydro-3-benzazepine-3-carbothioamide
CID 115629749
N-phenylmorpholine-4-carbothioamide
CID 139054920
3,3-dimethyl-1-N,2-N-diphenyldiaziridine-1,2-dicarboxamide
CID 2831867

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide?
The IUPAC name of 5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide (CID 4617182) is 5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide.
What is the SMILES notation for 5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide?
The canonical SMILES for 5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide is C=C1CC(C)(C)N(C(=S)Nc2ccccc2)N1.
What is the InChIKey of 5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide?
The InChIKey is HXEPLKRCODCLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-10-9-13(2,3)16(15-10)12(17)14-11-7-5-4-6-8-11/h4-8,15H,1,9H2,2-3H3,(H,14,17).
What are the key properties of 5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide?
5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide has a molecular weight of 247.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-methylidene-N-phenylpyrazolidine-1-carbothioamide is sourced from PubChem (CID 4617182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).