4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

C18H12ClN3S2 — CID 1475537

IUPAC4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(Sc2cccc(Cl)c2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C18H12ClN3S2/c1-23-18-21-16(12-6-3-2-4-7-12)15(11-20)17(22-18)24-14-9-5-8-13(19)10-14/h2-10H,1H3
InChIKeyOZLCSJJPJGIMAV-UHFFFAOYSA-N
MW369.90 g/mol
LogP5.54
Rot. Bonds4

About 4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile

4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 1475537) has the molecular formula C18H12ClN3S2 and a molecular weight of 369.90 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
PubChem CID1475537
Molecular FormulaC18H12ClN3S2
Molecular Weight369.90 g/mol
Exact Mass369.02
IUPAC Name4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile
SMILESCSc1nc(Sc2cccc(Cl)c2)c(C#N)c(-c2ccccc2)n1
InChIInChI=1S/C18H12ClN3S2/c1-23-18-21-16(12-6-3-2-4-7-12)15(11-20)17(22-18)24-14-9-5-8-13(19)10-14/h2-10H,1H3
InChIKeyOZLCSJJPJGIMAV-UHFFFAOYSA-N
XLogP5.54
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.90
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile (CID 1475537) is 4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is CSc1nc(Sc2cccc(Cl)c2)c(C#N)c(-c2ccccc2)n1.
What is the InChIKey of 4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is OZLCSJJPJGIMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3S2/c1-23-18-21-16(12-6-3-2-4-7-12)15(11-20)17(22-18)24-14-9-5-8-13(19)10-14/h2-10H,1H3.
What are the key properties of 4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile?
4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 369.90 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfanyl-2-methylsulfanyl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 1475537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).