3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

C9H13N3O2S — CID 84691280

IUPAC3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESCCc1[nH]c(=S)nc(N)c1CCC(=O)O
InChIInChI=1S/C9H13N3O2S/c1-2-6-5(3-4-7(13)14)8(10)12-9(15)11-6/h2-4H2,1H3,(H,13,14)(H3,10,11,12,15)
InChIKeyHFUYATYHPSMIEQ-UHFFFAOYSA-N
MW227.29 g/mol
LogP1.30
Rot. Bonds4

About 3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (PubChem CID 84691280) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is 3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
PubChem CID84691280
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESCCc1[nH]c(=S)nc(N)c1CCC(=O)O
InChIInChI=1S/C9H13N3O2S/c1-2-6-5(3-4-7(13)14)8(10)12-9(15)11-6/h2-4H2,1H3,(H,13,14)(H3,10,11,12,15)
InChIKeyHFUYATYHPSMIEQ-UHFFFAOYSA-N
XLogP1.30
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-amino-6-ethyl-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-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (CID 84691280) is 3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is CCc1[nH]c(=S)nc(N)c1CCC(=O)O.
What is the InChIKey of 3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The InChIKey is HFUYATYHPSMIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-2-6-5(3-4-7(13)14)8(10)12-9(15)11-6/h2-4H2,1H3,(H,13,14)(H3,10,11,12,15).
What are the key properties of 3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid has a molecular weight of 227.29 g/mol, XLogP of 1.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-6-ethyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 84691280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).