4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C18H12ClN3OS2 — CID 168590100

IUPAC4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2Sc2ccccc2Cl)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H12ClN3OS2/c1-24-18-21-16(12(10-20)17(23)22-18)11-6-2-4-8-14(11)25-15-9-5-3-7-13(15)19/h2-9H,1H3,(H,21,22,23)
InChIKeyIHVSXKZLQCIOGA-UHFFFAOYSA-N
MW385.90 g/mol
LogP4.84
Rot. Bonds4

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

4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168590100) has the molecular formula C18H12ClN3OS2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168590100
Molecular FormulaC18H12ClN3OS2
Molecular Weight385.90 g/mol
Exact Mass385.01
IUPAC Name4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2Sc2ccccc2Cl)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H12ClN3OS2/c1-24-18-21-16(12(10-20)17(23)22-18)11-6-2-4-8-14(11)25-15-9-5-3-7-13(15)19/h2-9H,1H3,(H,21,22,23)
InChIKeyIHVSXKZLQCIOGA-UHFFFAOYSA-N
XLogP4.84
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 54.84
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 4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168590100) is 4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2Sc2ccccc2Cl)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is IHVSXKZLQCIOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3OS2/c1-24-18-21-16(12(10-20)17(23)22-18)11-6-2-4-8-14(11)25-15-9-5-3-7-13(15)19/h2-9H,1H3,(H,21,22,23).
What are the key properties of 4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 385.90 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorophenyl)sulfanylphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168590100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).