3-amino-2-carbamothioyl-3-oxopropanoic acid

C4H6N2O3S — CID 130770125

IUPAC3-amino-2-carbamothioyl-3-oxopropanoic acid
SMILESNC(=O)C(C(=O)O)C(N)=S
InChIInChI=1S/C4H6N2O3S/c5-2(7)1(3(6)10)4(8)9/h1H,(H2,5,7)(H2,6,10)(H,8,9)
InChIKeyGPYAFHYYJRUPGH-UHFFFAOYSA-N
MW162.17 g/mol
LogP-1.54
Rot. Bonds3

About 3-amino-2-carbamothioyl-3-oxopropanoic acid

3-amino-2-carbamothioyl-3-oxopropanoic acid (PubChem CID 130770125) has the molecular formula C4H6N2O3S and a molecular weight of 162.17 g/mol. Its IUPAC name is 3-amino-2-carbamothioyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-carbamothioyl-3-oxopropanoic acid
PubChem CID130770125
Molecular FormulaC4H6N2O3S
Molecular Weight162.17 g/mol
Exact Mass162.01
IUPAC Name3-amino-2-carbamothioyl-3-oxopropanoic acid
SMILESNC(=O)C(C(=O)O)C(N)=S
InChIInChI=1S/C4H6N2O3S/c5-2(7)1(3(6)10)4(8)9/h1H,(H2,5,7)(H2,6,10)(H,8,9)
InChIKeyGPYAFHYYJRUPGH-UHFFFAOYSA-N
XLogP-1.54
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.17
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-amino-2-carbamothioyl-3-oxopropanoic acid 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

2-ethanethioylpropanedioic acid
CID 122636437
3-amino-2-methyl-3-oxopropanoic acid;methylphosphane
CID 174806493
2-carbamothioyloxypropanedioic acid
CID 174974553
3-amino-2-methoxy-3-oxopropanoic acid
CID 19373134
thiourea;urea
CID 22007323
2-aminopropanoic acid;iodozinc(1+)
CID 87632315
(2S)-2-amino-3-methylbutanamide;(2S)-2-amino-3-methylbutanoic acid
CID 175839028
2-carbamothioylheptanoic acid
CID 89373370
(E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid
CID 88820236
1,3-dioxopropane-1,2,3-tricarboxylic acid
CID 163670622
2-aminopropanoic acid;2-hydroxypropanamide
CID 174928864
(2S,3S,4R,5S)-6-amino-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 167483909

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-carbamothioyl-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-carbamothioyl-3-oxopropanoic acid (CID 130770125) is 3-amino-2-carbamothioyl-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-carbamothioyl-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-carbamothioyl-3-oxopropanoic acid is NC(=O)C(C(=O)O)C(N)=S.
What is the InChIKey of 3-amino-2-carbamothioyl-3-oxopropanoic acid?
The InChIKey is GPYAFHYYJRUPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O3S/c5-2(7)1(3(6)10)4(8)9/h1H,(H2,5,7)(H2,6,10)(H,8,9).
What are the key properties of 3-amino-2-carbamothioyl-3-oxopropanoic acid?
3-amino-2-carbamothioyl-3-oxopropanoic acid has a molecular weight of 162.17 g/mol, XLogP of -1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-carbamothioyl-3-oxopropanoic acid is sourced from PubChem (CID 130770125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).