2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid

C8H12N2O3S — CID 124676638

IUPAC2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid
SMILESCC(C)N1C(=O)[C@H](CC(=O)O)NC1=S
InChIInChI=1S/C8H12N2O3S/c1-4(2)10-7(13)5(3-6(11)12)9-8(10)14/h4-5H,3H2,1-2H3,(H,9,14)(H,11,12)/t5-/m0/s1
InChIKeyLUVXOJYZBSHPGY-YFKPBYRVSA-N
MW216.26 g/mol
LogP-0.05
Rot. Bonds3

About 2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid

2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid (PubChem CID 124676638) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid
PubChem CID124676638
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid
SMILESCC(C)N1C(=O)[C@H](CC(=O)O)NC1=S
InChIInChI=1S/C8H12N2O3S/c1-4(2)10-7(13)5(3-6(11)12)9-8(10)14/h4-5H,3H2,1-2H3,(H,9,14)(H,11,12)/t5-/m0/s1
InChIKeyLUVXOJYZBSHPGY-YFKPBYRVSA-N
XLogP-0.05
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.05
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

2-[(4R)-1-ethyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
CID 124676635
2-[(4R)-5-oxo-1-propyl-2-sulfanylideneimidazolidin-4-yl]acetic acid
CID 124676639
2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
CID 3033218
2-[(4R)-1-(2-methoxyethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
CID 124676645
2-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-yl)acetic acid
CID 12562599
3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
CID 112757978
3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
CID 3487246
5-(methoxymethyl)-3-propan-2-ylimidazolidine-2,4-dione
CID 81081892
2-[(4S)-1-(2-ethoxy-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
CID 134107553
2-(4-methyl-3-oxo-1,2-dihydroquinoxalin-2-yl)acetic acid
CID 22064901
2-[1-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)pyrrolidin-2-yl]acetic acid
CID 61371520
2-(3-oxo-4-propan-2-yl-1,4-benzoxazin-2-yl)acetic acid
CID 82025745

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid?
The IUPAC name of 2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid (CID 124676638) is 2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid?
The canonical SMILES for 2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid is CC(C)N1C(=O)[C@H](CC(=O)O)NC1=S.
What is the InChIKey of 2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid?
The InChIKey is LUVXOJYZBSHPGY-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-4(2)10-7(13)5(3-6(11)12)9-8(10)14/h4-5H,3H2,1-2H3,(H,9,14)(H,11,12)/t5-/m0/s1.
What are the key properties of 2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid?
2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid has a molecular weight of 216.26 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-5-oxo-1-propan-2-yl-2-sulfanylideneimidazolidin-4-yl]acetic acid is sourced from PubChem (CID 124676638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).