2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid

C12H12N2O3S — CID 2872068

IUPAC2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid
SMILESO=C(O)CC1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C12H12N2O3S/c15-10(16)6-9-11(17)14(12(18)13-9)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,15,16)
InChIKeyAMROWGDRHJNHAR-UHFFFAOYSA-N
MW264.31 g/mol
LogP0.75
Rot. Bonds4

About 2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid

2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid (PubChem CID 2872068) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid
PubChem CID2872068
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid
SMILESO=C(O)CC1NC(=S)N(Cc2ccccc2)C1=O
InChIInChI=1S/C12H12N2O3S/c15-10(16)6-9-11(17)14(12(18)13-9)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,15,16)
InChIKeyAMROWGDRHJNHAR-UHFFFAOYSA-N
XLogP0.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
1-benzyl-4-methyl-2-sulfanyl-4,5-dihydro-1H-imidazol-5-one
CID 4962447
1-Benzyl-3-[2-(1-carboxy-3-methyl-butylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456380
3-Benzyl-5-isopropyl-2-thioxo-imidazolidin-4-one
CID 2871868
2-(3-Benzyl-thioureido)-succinic acid
CID 2872319
3-Benzyl-5-sec-butyl-2-thioxo-4-imidazolidinone
CID 2901023
(S)-N-benzyl-3-{[(R)-1-(4-guanidino-butyryl)-pyrrolidine-2-carbonyl]-amino}-succinamic acid
CID 16739275
4-Amino-2-(3-benzylthioureido)-4-oxobutanoic acid
CID 2872282
3-Benzyl-5-isobutyl-2-thioxo-4-imidazolidinone
CID 3746921
2-(benzylcarbamothioylamino)-3-[[2-[(4S)-4-[3-(diaminomethylideneamino)propyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]propanoic acid
CID 44296682
3-(2-Amino-propionyl)-1-benzyl-2-oxo-imidazolidine-4-carboxylic acid
CID 44331738
1-(2-Methylphenyl)-5-oxo-2-thioxo-4-imidazolidineacetic acid
CID 3033215

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid?
The IUPAC name of 2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid (CID 2872068) is 2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid.
What is the SMILES notation for 2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid?
The canonical SMILES for 2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid is O=C(O)CC1NC(=S)N(Cc2ccccc2)C1=O.
What is the InChIKey of 2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid?
The InChIKey is AMROWGDRHJNHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c15-10(16)6-9-11(17)14(12(18)13-9)7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,18)(H,15,16).
What are the key properties of 2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid?
2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid has a molecular weight of 264.31 g/mol, XLogP of 0.75, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid is sourced from PubChem (CID 2872068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).