4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile

C12H9N3OS — CID 725109

IUPAC4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)[nH]c(=O)c1C#N
InChIInChI=1S/C12H9N3OS/c1-17-12-9(7-13)11(16)14-10(15-12)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15,16)
InChIKeyOUSBLYHTCSUCNF-UHFFFAOYSA-N
MW243.29 g/mol
LogP2.03
Rot. Bonds2

About 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile

4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 725109) has the molecular formula C12H9N3OS and a molecular weight of 243.29 g/mol. Its IUPAC name is 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID725109
Molecular FormulaC12H9N3OS
Molecular Weight243.29 g/mol
Exact Mass243.05
IUPAC Name4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)[nH]c(=O)c1C#N
InChIInChI=1S/C12H9N3OS/c1-17-12-9(7-13)11(16)14-10(15-12)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15,16)
InChIKeyOUSBLYHTCSUCNF-UHFFFAOYSA-N
XLogP2.03
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile (CID 725109) is 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2)[nH]c(=O)c1C#N.
What is the InChIKey of 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is OUSBLYHTCSUCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3OS/c1-17-12-9(7-13)11(16)14-10(15-12)8-5-3-2-4-6-8/h2-6H,1H3,(H,14,15,16).
What are the key properties of 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile?
4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 243.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-6-oxo-2-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 725109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).