2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C19H15N3OS2 — CID 168587622

IUPAC2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1ccc(-c2ccc(-c3nc(SC)[nH]c(=O)c3C#N)cc2)cc1
InChIInChI=1S/C19H15N3OS2/c1-24-15-9-7-13(8-10-15)12-3-5-14(6-4-12)17-16(11-20)18(23)22-19(21-17)25-2/h3-10H,1-2H3,(H,21,22,23)
InChIKeyPLQRSBFISIZRLL-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.42
Rot. Bonds4

About 2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile

2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168587622) has the molecular formula C19H15N3OS2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168587622
Molecular FormulaC19H15N3OS2
Molecular Weight365.48 g/mol
Exact Mass365.07
IUPAC Name2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1ccc(-c2ccc(-c3nc(SC)[nH]c(=O)c3C#N)cc2)cc1
InChIInChI=1S/C19H15N3OS2/c1-24-15-9-7-13(8-10-15)12-3-5-14(6-4-12)17-16(11-20)18(23)22-19(21-17)25-2/h3-10H,1-2H3,(H,21,22,23)
InChIKeyPLQRSBFISIZRLL-UHFFFAOYSA-N
XLogP4.42
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168587622) is 2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1ccc(-c2ccc(-c3nc(SC)[nH]c(=O)c3C#N)cc2)cc1.
What is the InChIKey of 2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is PLQRSBFISIZRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3OS2/c1-24-15-9-7-13(8-10-15)12-3-5-14(6-4-12)17-16(11-20)18(23)22-19(21-17)25-2/h3-10H,1-2H3,(H,21,22,23).
What are the key properties of 2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 365.48 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).