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

C13H15N3O2S — CID 2871854

IUPAC3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide
SMILESNC(=O)CCC1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H15N3O2S/c14-11(17)7-6-10-12(18)16(13(19)15-10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,17)(H,15,19)
InChIKeyBRAAMVXSGCJHCD-UHFFFAOYSA-N
MW277.35 g/mol
LogP0.54
Rot. Bonds5

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

3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide (PubChem CID 2871854) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide.

Molecular Properties

Compound Name3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide
PubChem CID2871854
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide
SMILESNC(=O)CCC1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C13H15N3O2S/c14-11(17)7-6-10-12(18)16(13(19)15-10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,17)(H,15,19)
InChIKeyBRAAMVXSGCJHCD-UHFFFAOYSA-N
XLogP0.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
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-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide?
The IUPAC name of 3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide (CID 2871854) is 3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide.
What is the SMILES notation for 3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide?
The canonical SMILES for 3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide is NC(=O)CCC1NC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of 3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide?
The InChIKey is BRAAMVXSGCJHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c14-11(17)7-6-10-12(18)16(13(19)15-10)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,17)(H,15,19).
What are the key properties of 3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide?
3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide has a molecular weight of 277.35 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanamide is sourced from PubChem (CID 2871854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).