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

C8H11N3O2S — CID 3003821

IUPAC3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESCc1[nH]c(N)nc(=S)c1CCC(=O)O
InChIInChI=1S/C8H11N3O2S/c1-4-5(2-3-6(12)13)7(14)11-8(9)10-4/h2-3H2,1H3,(H,12,13)(H3,9,10,11,14)
InChIKeyJJOFZKIXHUDVKL-UHFFFAOYSA-N
MW213.26 g/mol
LogP1.05
Rot. Bonds3

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

3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (PubChem CID 3003821) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is 3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
PubChem CID3003821
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Name3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid
SMILESCc1[nH]c(N)nc(=S)c1CCC(=O)O
InChIInChI=1S/C8H11N3O2S/c1-4-5(2-3-6(12)13)7(14)11-8(9)10-4/h2-3H2,1H3,(H,12,13)(H3,9,10,11,14)
InChIKeyJJOFZKIXHUDVKL-UHFFFAOYSA-N
XLogP1.05
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The IUPAC name of 3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid (CID 3003821) is 3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid.
What is the SMILES notation for 3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The canonical SMILES for 3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is Cc1[nH]c(N)nc(=S)c1CCC(=O)O.
What is the InChIKey of 3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
The InChIKey is JJOFZKIXHUDVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-4-5(2-3-6(12)13)7(14)11-8(9)10-4/h2-3H2,1H3,(H,12,13)(H3,9,10,11,14).
What are the key properties of 3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid?
3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid has a molecular weight of 213.26 g/mol, XLogP of 1.05, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-methyl-4-sulfanylidene-1H-pyrimidin-5-yl)propanoic acid is sourced from PubChem (CID 3003821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).