3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid

C10H16N2O3S — CID 112757978

IUPAC3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
SMILESCC(C)CN1C(=O)C(CCC(=O)O)NC1=S
InChIInChI=1S/C10H16N2O3S/c1-6(2)5-12-9(15)7(11-10(12)16)3-4-8(13)14/h6-7H,3-5H2,1-2H3,(H,11,16)(H,13,14)
InChIKeyVHZYHOWKALOMEF-UHFFFAOYSA-N
MW244.32 g/mol
LogP0.59
Rot. Bonds5

About 3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid

3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid (PubChem CID 112757978) has the molecular formula C10H16N2O3S and a molecular weight of 244.32 g/mol. Its IUPAC name is 3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
PubChem CID112757978
Molecular FormulaC10H16N2O3S
Molecular Weight244.32 g/mol
Exact Mass244.09
IUPAC Name3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
SMILESCC(C)CN1C(=O)C(CCC(=O)O)NC1=S
InChIInChI=1S/C10H16N2O3S/c1-6(2)5-12-9(15)7(11-10(12)16)3-4-8(13)14/h6-7H,3-5H2,1-2H3,(H,11,16)(H,13,14)
InChIKeyVHZYHOWKALOMEF-UHFFFAOYSA-N
XLogP0.59
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 50.59
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

1-Methyl-5-oxo-2-thioxo-4-imidazolidinepropanoic acid
CID 3487246
4-Imidazolidinepropionic acid, 1-(3-(dimethylamino)propyl)-5-oxo-2-thioxo-, ethyl ester, hydrochloride, (+-)-
CID 3070479
Bas 03182937
CID 3145946
3-(1-Allyl-5-oxo-2-thioxo-imidazolidin-4-yl)-propionic acid
CID 3144199
3-(2,5-Dioxo-1-propyl-imidazolidin-4-yl)-propionic acid
CID 6486729
Ethyl 3-[1-[3-(dimethylamino)propyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
CID 3070480
3-[(4R)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
CID 790020
3-(1-n-Butylimidazolidin-2,5-dion-4-yl)propionic acid
CID 12942451
[(2S)-3-[[2-[(4S)-4-(2-carboxyethyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-2-methylpropanoyl]oxidanium
CID 59093811
(2S)-2-[[(2S)-2-amino-1-(2-methylpropanoyl)pyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 67272255
3-(1-Methyl-2,5-dioxoimidazolidin-4-yl)propanoic acid
CID 78915419
3-[(4R)-2,5-dioxoimidazolidin-4-yl]propanoic acid;ethane
CID 145414358

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid (CID 112757978) is 3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid is CC(C)CN1C(=O)C(CCC(=O)O)NC1=S.
What is the InChIKey of 3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid?
The InChIKey is VHZYHOWKALOMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S/c1-6(2)5-12-9(15)7(11-10(12)16)3-4-8(13)14/h6-7H,3-5H2,1-2H3,(H,11,16)(H,13,14).
What are the key properties of 3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid?
3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid has a molecular weight of 244.32 g/mol, XLogP of 0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid is sourced from PubChem (CID 112757978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).