2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

C9H12N2O2S — CID 84679167

IUPAC2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCC(C)c1[nH]c(=S)ncc1CC(=O)O
InChIInChI=1S/C9H12N2O2S/c1-5(2)8-6(3-7(12)13)4-10-9(14)11-8/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKeyIKPNIHMWFCHZGV-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.89
Rot. Bonds3

About 2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid

2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (PubChem CID 84679167) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.

Molecular Properties

Compound Name2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
PubChem CID84679167
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid
SMILESCC(C)c1[nH]c(=S)ncc1CC(=O)O
InChIInChI=1S/C9H12N2O2S/c1-5(2)8-6(3-7(12)13)4-10-9(14)11-8/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14)
InChIKeyIKPNIHMWFCHZGV-UHFFFAOYSA-N
XLogP1.89
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.89
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 2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The IUPAC name of 2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid (CID 84679167) is 2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid.
What is the SMILES notation for 2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The canonical SMILES for 2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is CC(C)c1[nH]c(=S)ncc1CC(=O)O.
What is the InChIKey of 2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
The InChIKey is IKPNIHMWFCHZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-5(2)8-6(3-7(12)13)4-10-9(14)11-8/h4-5H,3H2,1-2H3,(H,12,13)(H,10,11,14).
What are the key properties of 2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid?
2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid has a molecular weight of 212.27 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-propan-2-yl-2-sulfanylidene-1H-pyrimidin-5-yl)acetic acid is sourced from PubChem (CID 84679167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).