4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile

C18H13N3S2 — CID 2801142

IUPAC4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)nc(Sc2ccccc2)c1C#N
InChIInChI=1S/C18H13N3S2/c1-22-17-15(12-19)18(23-14-10-6-3-7-11-14)21-16(20-17)13-8-4-2-5-9-13/h2-11H,1H3
InChIKeyDTOZJWWIVJQQAZ-UHFFFAOYSA-N
MW335.46 g/mol
LogP4.89
Rot. Bonds4

About 4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile

4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile (PubChem CID 2801142) has the molecular formula C18H13N3S2 and a molecular weight of 335.46 g/mol. Its IUPAC name is 4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
PubChem CID2801142
Molecular FormulaC18H13N3S2
Molecular Weight335.46 g/mol
Exact Mass335.06
IUPAC Name4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccccc2)nc(Sc2ccccc2)c1C#N
InChIInChI=1S/C18H13N3S2/c1-22-17-15(12-19)18(23-14-10-6-3-7-11-14)21-16(20-17)13-8-4-2-5-9-13/h2-11H,1H3
InChIKeyDTOZJWWIVJQQAZ-UHFFFAOYSA-N
XLogP4.89
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile (CID 2801142) is 4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile is CSc1nc(-c2ccccc2)nc(Sc2ccccc2)c1C#N.
What is the InChIKey of 4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is DTOZJWWIVJQQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3S2/c1-22-17-15(12-19)18(23-14-10-6-3-7-11-14)21-16(20-17)13-8-4-2-5-9-13/h2-11H,1H3.
What are the key properties of 4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 335.46 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2801142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).