2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile

C18H13N3S3 — CID 2746988

IUPAC2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile
SMILESCSc1nc(Sc2ccccc2)c(C#N)c(Sc2ccccc2)n1
InChIInChI=1S/C18H13N3S3/c1-22-18-20-16(23-13-8-4-2-5-9-13)15(12-19)17(21-18)24-14-10-6-3-7-11-14/h2-11H,1H3
InChIKeyKURAURJHPIYXMW-UHFFFAOYSA-N
MW367.52 g/mol
LogP5.37
Rot. Bonds5

About 2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile

2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 2746988) has the molecular formula C18H13N3S3 and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID2746988
Molecular FormulaC18H13N3S3
Molecular Weight367.52 g/mol
Exact Mass367.03
IUPAC Name2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile
SMILESCSc1nc(Sc2ccccc2)c(C#N)c(Sc2ccccc2)n1
InChIInChI=1S/C18H13N3S3/c1-22-18-20-16(23-13-8-4-2-5-9-13)15(12-19)17(21-18)24-14-10-6-3-7-11-14/h2-11H,1H3
InChIKeyKURAURJHPIYXMW-UHFFFAOYSA-N
XLogP5.37
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.52
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile (CID 2746988) is 2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile is CSc1nc(Sc2ccccc2)c(C#N)c(Sc2ccccc2)n1.
What is the InChIKey of 2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is KURAURJHPIYXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3S3/c1-22-18-20-16(23-13-8-4-2-5-9-13)15(12-19)17(21-18)24-14-10-6-3-7-11-14/h2-11H,1H3.
What are the key properties of 2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile?
2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 367.52 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4,6-bis(phenylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 2746988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).