2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid

C9H10N2O2S — CID 116862510

IUPAC2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(=S)nc(C2CCC2)[nH]1
InChIInChI=1S/C9H10N2O2S/c12-9(13)6-4-7(14)11-8(10-6)5-2-1-3-5/h4-5H,1-3H2,(H,12,13)(H,10,11,14)
InChIKeyRVNFMFZYHQKJNX-UHFFFAOYSA-N
MW210.26 g/mol
LogP2.10
Rot. Bonds2

About 2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid

2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid (PubChem CID 116862510) has the molecular formula C9H10N2O2S and a molecular weight of 210.26 g/mol. Its IUPAC name is 2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid
PubChem CID116862510
Molecular FormulaC9H10N2O2S
Molecular Weight210.26 g/mol
Exact Mass210.05
IUPAC Name2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(=S)nc(C2CCC2)[nH]1
InChIInChI=1S/C9H10N2O2S/c12-9(13)6-4-7(14)11-8(10-6)5-2-1-3-5/h4-5H,1-3H2,(H,12,13)(H,10,11,14)
InChIKeyRVNFMFZYHQKJNX-UHFFFAOYSA-N
XLogP2.10
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic 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 2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid (CID 116862510) is 2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid is O=C(O)c1cc(=S)nc(C2CCC2)[nH]1.
What is the InChIKey of 2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The InChIKey is RVNFMFZYHQKJNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2S/c12-9(13)6-4-7(14)11-8(10-6)5-2-1-3-5/h4-5H,1-3H2,(H,12,13)(H,10,11,14).
What are the key properties of 2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid has a molecular weight of 210.26 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyl-4-sulfanylidene-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 116862510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).