2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid

C7H7N3O4S — CID 3117136

IUPAC2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C7H7N3O4S/c11-4-1-3(9-7(15)10-4)6(14)8-2-5(12)13/h1H,2H2,(H,8,14)(H,12,13)(H2,9,10,11,15)
InChIKeyPQODZFUWVYDKMM-UHFFFAOYSA-N
MW229.22 g/mol
LogP-0.75
Rot. Bonds3

About 2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid

2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid (PubChem CID 3117136) has the molecular formula C7H7N3O4S and a molecular weight of 229.22 g/mol. Its IUPAC name is 2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid
PubChem CID3117136
Molecular FormulaC7H7N3O4S
Molecular Weight229.22 g/mol
Exact Mass229.02
IUPAC Name2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(=O)[nH]c(=S)[nH]1
InChIInChI=1S/C7H7N3O4S/c11-4-1-3(9-7(15)10-4)6(14)8-2-5(12)13/h1H,2H2,(H,8,14)(H,12,13)(H2,9,10,11,15)
InChIKeyPQODZFUWVYDKMM-UHFFFAOYSA-N
XLogP-0.75
TPSA115.05 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.22
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic 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 2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid (CID 3117136) is 2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1cc(=O)[nH]c(=S)[nH]1.
What is the InChIKey of 2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid?
The InChIKey is PQODZFUWVYDKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O4S/c11-4-1-3(9-7(15)10-4)6(14)8-2-5(12)13/h1H,2H2,(H,8,14)(H,12,13)(H2,9,10,11,15).
What are the key properties of 2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid?
2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid has a molecular weight of 229.22 g/mol, XLogP of -0.75, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-2-sulfanylidene-1H-pyrimidine-6-carbonyl)amino]acetic acid is sourced from PubChem (CID 3117136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).