4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile

C20H17N3S3 — CID 2746989

IUPAC4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Sc2ccc(C)cc2)c(C#N)c(Sc2ccc(C)cc2)n1
InChIInChI=1S/C20H17N3S3/c1-13-4-8-15(9-5-13)25-18-17(12-21)19(23-20(22-18)24-3)26-16-10-6-14(2)7-11-16/h4-11H,1-3H3
InChIKeyGHAZJCNNYZXKQO-UHFFFAOYSA-N
MW395.58 g/mol
LogP5.99
Rot. Bonds5

About 4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile

4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 2746989) has the molecular formula C20H17N3S3 and a molecular weight of 395.58 g/mol. Its IUPAC name is 4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID2746989
Molecular FormulaC20H17N3S3
Molecular Weight395.58 g/mol
Exact Mass395.06
IUPAC Name4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(Sc2ccc(C)cc2)c(C#N)c(Sc2ccc(C)cc2)n1
InChIInChI=1S/C20H17N3S3/c1-13-4-8-15(9-5-13)25-18-17(12-21)19(23-20(22-18)24-3)26-16-10-6-14(2)7-11-16/h4-11H,1-3H3
InChIKeyGHAZJCNNYZXKQO-UHFFFAOYSA-N
XLogP5.99
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.58
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile (CID 2746989) is 4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(Sc2ccc(C)cc2)c(C#N)c(Sc2ccc(C)cc2)n1.
What is the InChIKey of 4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is GHAZJCNNYZXKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3S3/c1-13-4-8-15(9-5-13)25-18-17(12-21)19(23-20(22-18)24-3)26-16-10-6-14(2)7-11-16/h4-11H,1-3H3.
What are the key properties of 4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile?
4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 395.58 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(4-methylphenyl)sulfanyl]-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2746989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).