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

C14H16N2O3S — CID 4275804

IUPAC3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
SMILESCc1ccc(N2C(=O)C(CCC(=O)O)NC2=S)cc1C
InChIInChI=1S/C14H16N2O3S/c1-8-3-4-10(7-9(8)2)16-13(19)11(15-14(16)20)5-6-12(17)18/h3-4,7,11H,5-6H2,1-2H3,(H,15,20)(H,17,18)
InChIKeyBHSBUYBGKVVWDH-UHFFFAOYSA-N
MW292.36 g/mol
LogP1.76
Rot. Bonds4

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

3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid (PubChem CID 4275804) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
PubChem CID4275804
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
SMILESCc1ccc(N2C(=O)C(CCC(=O)O)NC2=S)cc1C
InChIInChI=1S/C14H16N2O3S/c1-8-3-4-10(7-9(8)2)16-13(19)11(15-14(16)20)5-6-12(17)18/h3-4,7,11H,5-6H2,1-2H3,(H,15,20)(H,17,18)
InChIKeyBHSBUYBGKVVWDH-UHFFFAOYSA-N
XLogP1.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 51.76
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-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
CID 4275803
3-[1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 43624651
2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
CID 3033218
3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide
CID 3034583
3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
CID 3487246
(5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2200485
3-[1-(2-methylpropyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
CID 112757978
2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid
CID 58811297
5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 4130906
methyl 3-[(4R)-1-[3-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dioxoimidazolidin-4-yl]propanoate
CID 167828767
1-(3,4-dimethylphenyl)-5-propyl-1,3-diazinane-2,4,6-trione
CID 115945885
methyl 3-[(4R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate
CID 166233884

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid (CID 4275804) is 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid is Cc1ccc(N2C(=O)C(CCC(=O)O)NC2=S)cc1C.
What is the InChIKey of 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid?
The InChIKey is BHSBUYBGKVVWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-8-3-4-10(7-9(8)2)16-13(19)11(15-14(16)20)5-6-12(17)18/h3-4,7,11H,5-6H2,1-2H3,(H,15,20)(H,17,18).
What are the key properties of 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid?
3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid has a molecular weight of 292.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid is sourced from PubChem (CID 4275804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).