3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

C8H11N3O3S — CID 174684760

IUPAC3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESCNC(CC(=O)O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H11N3O3S/c1-9-5(2-6(12)13)4-3-10-8(15)11-7(4)14/h3,5,9H,2H2,1H3,(H,12,13)(H2,10,11,14,15)
InChIKeyDBEMKOLWHZDNQG-UHFFFAOYSA-N
MW229.26 g/mol
LogP0.17
Rot. Bonds4

About 3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (PubChem CID 174684760) has the molecular formula C8H11N3O3S and a molecular weight of 229.26 g/mol. Its IUPAC name is 3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
PubChem CID174684760
Molecular FormulaC8H11N3O3S
Molecular Weight229.26 g/mol
Exact Mass229.05
IUPAC Name3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESCNC(CC(=O)O)c1c[nH]c(=S)[nH]c1=O
InChIInChI=1S/C8H11N3O3S/c1-9-5(2-6(12)13)4-3-10-8(15)11-7(4)14/h3,5,9H,2H2,1H3,(H,12,13)(H2,10,11,14,15)
InChIKeyDBEMKOLWHZDNQG-UHFFFAOYSA-N
XLogP0.17
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.26
LogP ≤ 50.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (CID 174684760) is 3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is CNC(CC(=O)O)c1c[nH]c(=S)[nH]c1=O.
What is the InChIKey of 3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The InChIKey is DBEMKOLWHZDNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3S/c1-9-5(2-6(12)13)4-3-10-8(15)11-7(4)14/h3,5,9H,2H2,1H3,(H,12,13)(H2,10,11,14,15).
What are the key properties of 3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid has a molecular weight of 229.26 g/mol, XLogP of 0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-3-(4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 174684760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).