4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide

C17H23N3O2S — CID 90025915

IUPAC4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide
SMILESO=C(CCCNC(=S)N1CCCC1=O)NCCc1ccccc1
InChIInChI=1S/C17H23N3O2S/c21-15(18-12-10-14-6-2-1-3-7-14)8-4-11-19-17(23)20-13-5-9-16(20)22/h1-3,6-7H,4-5,8-13H2,(H,18,21)(H,19,23)
InChIKeyYNJMCKQPRMMZKF-UHFFFAOYSA-N
MW333.46 g/mol
LogP1.62
Rot. Bonds7

About 4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide

4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide (PubChem CID 90025915) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is 4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide
PubChem CID90025915
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide
SMILESO=C(CCCNC(=S)N1CCCC1=O)NCCc1ccccc1
InChIInChI=1S/C17H23N3O2S/c21-15(18-12-10-14-6-2-1-3-7-14)8-4-11-19-17(23)20-13-5-9-16(20)22/h1-3,6-7H,4-5,8-13H2,(H,18,21)(H,19,23)
InChIKeyYNJMCKQPRMMZKF-UHFFFAOYSA-N
XLogP1.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-Benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide
CID 2871854
3-(3-Phenylpropyl)-2-sulfanylideneimidazolidin-4-one
CID 7422654
3-benzyl-2-mercapto-3,5-dihydro-4H-imidazol-4-one
CID 843081
Odorine
CID 23242585
N-(2-phenylethyl)-1-pyrrolidinecarbothioamide
CID 843259
1-Pyrrolidineacetamide, 2-oxo-N-(2-phenylethyl)-
CID 759775
1-[(2-Phenylethyl)carbamothioyl]piperidine-4-carboxamide
CID 795651
N-[(2-phenylethyl)carbamothioyl]cyclohexanecarboxamide
CID 886474
3-methyl-N-{[(2-phenylethyl)amino]carbonothioyl}butanamide
CID 2293911
2,2-dimethyl-N-{[(2-phenylethyl)amino]carbonothioyl}propanamide
CID 2294260
3-Benzyl-5-isopropyl-2-thioxo-imidazolidin-4-one
CID 2871868
6-(5-methyl-2-oxoimidazolidin-4-yl)-N-(2-phenylethyl)hexanamide
CID 2974150

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide (CID 90025915) is 4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide is O=C(CCCNC(=S)N1CCCC1=O)NCCc1ccccc1.
What is the InChIKey of 4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide?
The InChIKey is YNJMCKQPRMMZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S/c21-15(18-12-10-14-6-2-1-3-7-14)8-4-11-19-17(23)20-13-5-9-16(20)22/h1-3,6-7H,4-5,8-13H2,(H,18,21)(H,19,23).
What are the key properties of 4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide?
4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide has a molecular weight of 333.46 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxopyrrolidine-1-carbothioyl)amino]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 90025915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).