3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

C10H12N2O2S — CID 84689263

IUPAC3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESO=C(O)CCc1cnc(=S)[nH]c1C1CC1
InChIInChI=1S/C10H12N2O2S/c13-8(14)4-3-7-5-11-10(15)12-9(7)6-1-2-6/h5-6H,1-4H2,(H,13,14)(H,11,12,15)
InChIKeyCAYHIGYKBAXKLK-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.03
Rot. Bonds4

About 3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid

3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (PubChem CID 84689263) has the molecular formula C10H12N2O2S and a molecular weight of 224.28 g/mol. Its IUPAC name is 3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
PubChem CID84689263
Molecular FormulaC10H12N2O2S
Molecular Weight224.28 g/mol
Exact Mass224.06
IUPAC Name3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESO=C(O)CCc1cnc(=S)[nH]c1C1CC1
InChIInChI=1S/C10H12N2O2S/c13-8(14)4-3-7-5-11-10(15)12-9(7)6-1-2-6/h5-6H,1-4H2,(H,13,14)(H,11,12,15)
InChIKeyCAYHIGYKBAXKLK-UHFFFAOYSA-N
XLogP2.03
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (CID 84689263) is 3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is O=C(O)CCc1cnc(=S)[nH]c1C1CC1.
What is the InChIKey of 3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The InChIKey is CAYHIGYKBAXKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S/c13-8(14)4-3-7-5-11-10(15)12-9(7)6-1-2-6/h5-6H,1-4H2,(H,13,14)(H,11,12,15).
What are the key properties of 3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid has a molecular weight of 224.28 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-cyclopropyl-2-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 84689263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).