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

C14H15N2O3S- — CID 4275803

IUPAC3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
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)/p-1
InChIKeyBHSBUYBGKVVWDH-UHFFFAOYSA-M
MW291.35 g/mol
LogP0.42
Rot. Bonds4

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

3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate (PubChem CID 4275803) has the molecular formula C14H15N2O3S- and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate.

Molecular Properties

Compound Name3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
PubChem CID4275803
Molecular FormulaC14H15N2O3S-
Molecular Weight291.35 g/mol
Exact Mass291.08
IUPAC Name3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate
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)/p-1
InChIKeyBHSBUYBGKVVWDH-UHFFFAOYSA-M
XLogP0.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoic acid
CID 4275804
3-(1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoate
CID 4149053
3-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)propanamide
CID 3034583
(5R)-5-butyl-1-(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2200485
2-[1-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetic acid
CID 3033218
3-[1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
CID 43624651
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
2-(5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl)ethylsulfanylformic acid
CID 58811297
methyl 3-[(4R)-1-(3-chloro-4-methoxyphenyl)-2,5-dioxoimidazolidin-4-yl]propanoate
CID 166233884
1,3-bis(3,4-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2798623
5-benzyl-3-(3-methylphenyl)-2-sulfanylideneimidazolidin-4-one
CID 4130906

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate?
The IUPAC name of 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate (CID 4275803) is 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate.
What is the SMILES notation for 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate?
The canonical SMILES for 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate 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]propanoate?
The InChIKey is BHSBUYBGKVVWDH-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate?
3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate has a molecular weight of 291.35 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-dimethylphenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]propanoate is sourced from PubChem (CID 4275803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).