3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid

C12H18N2O3S — CID 23826036

IUPAC3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
SMILESO=C(O)CCC1NC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C12H18N2O3S/c15-10(16)7-6-9-11(17)14(12(18)13-9)8-4-2-1-3-5-8/h8-9H,1-7H2,(H,13,18)(H,15,16)
InChIKeyAZHHESRTBHNSLW-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.27
Rot. Bonds4

About 3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid

3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid (PubChem CID 23826036) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
PubChem CID23826036
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
SMILESO=C(O)CCC1NC(=S)N(C2CCCCC2)C1=O
InChIInChI=1S/C12H18N2O3S/c15-10(16)7-6-9-11(17)14(12(18)13-9)8-4-2-1-3-5-8/h8-9H,1-7H2,(H,13,18)(H,15,16)
InChIKeyAZHHESRTBHNSLW-UHFFFAOYSA-N
XLogP1.27
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.27
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-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
The IUPAC name of 3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid (CID 23826036) is 3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid.
What is the SMILES notation for 3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
The canonical SMILES for 3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid is O=C(O)CCC1NC(=S)N(C2CCCCC2)C1=O.
What is the InChIKey of 3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
The InChIKey is AZHHESRTBHNSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c15-10(16)7-6-9-11(17)14(12(18)13-9)8-4-2-1-3-5-8/h8-9H,1-7H2,(H,13,18)(H,15,16).
What are the key properties of 3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid?
3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid has a molecular weight of 270.35 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid is sourced from PubChem (CID 23826036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).