4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid

C11H7ClN2O2S — CID 39365810

IUPAC4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)cc2)nc(=S)[nH]1
InChIInChI=1S/C11H7ClN2O2S/c12-7-3-1-6(2-4-7)8-5-9(10(15)16)14-11(17)13-8/h1-5H,(H,15,16)(H,13,14,17)
InChIKeyIAGFAEFDQRXQIY-UHFFFAOYSA-N
MW266.71 g/mol
LogP3.16
Rot. Bonds2

About 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid

4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid (PubChem CID 39365810) has the molecular formula C11H7ClN2O2S and a molecular weight of 266.71 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid
PubChem CID39365810
Molecular FormulaC11H7ClN2O2S
Molecular Weight266.71 g/mol
Exact Mass265.99
IUPAC Name4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(Cl)cc2)nc(=S)[nH]1
InChIInChI=1S/C11H7ClN2O2S/c12-7-3-1-6(2-4-7)8-5-9(10(15)16)14-11(17)13-8/h1-5H,(H,15,16)(H,13,14,17)
InChIKeyIAGFAEFDQRXQIY-UHFFFAOYSA-N
XLogP3.16
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 53.16
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 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid (CID 39365810) is 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid is O=C(O)c1cc(-c2ccc(Cl)cc2)nc(=S)[nH]1.
What is the InChIKey of 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
The InChIKey is IAGFAEFDQRXQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN2O2S/c12-7-3-1-6(2-4-7)8-5-9(10(15)16)14-11(17)13-8/h1-5H,(H,15,16)(H,13,14,17).
What are the key properties of 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid?
4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid has a molecular weight of 266.71 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-sulfanylidene-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 39365810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).