3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide

C12H13N3O2S — CID 3034583

IUPAC3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide
SMILESNC(=O)CCC1NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C12H13N3O2S/c13-10(16)7-6-9-11(17)15(12(18)14-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,14,18)
InChIKeyUNCINZHSIAEDPO-UHFFFAOYSA-N
MW263.32 g/mol
LogP0.54
Rot. Bonds4

About 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide

3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide (PubChem CID 3034583) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide.

Molecular Properties

Compound Name3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide
PubChem CID3034583
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide
SMILESNC(=O)CCC1NC(=S)N(c2ccccc2)C1=O
InChIInChI=1S/C12H13N3O2S/c13-10(16)7-6-9-11(17)15(12(18)14-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,14,18)
InChIKeyUNCINZHSIAEDPO-UHFFFAOYSA-N
XLogP0.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 50.54
H-Bond Donors ≤ 52
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-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide?
The IUPAC name of 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide (CID 3034583) is 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide.
What is the SMILES notation for 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide?
The canonical SMILES for 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide is NC(=O)CCC1NC(=S)N(c2ccccc2)C1=O.
What is the InChIKey of 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide?
The InChIKey is UNCINZHSIAEDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c13-10(16)7-6-9-11(17)15(12(18)14-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,13,16)(H,14,18).
What are the key properties of 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide?
3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide has a molecular weight of 263.32 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide is sourced from PubChem (CID 3034583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).