4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile

C25H16N6S3 — CID 11123894

IUPAC4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile
SMILESCc1nc(-c2ccccc2)nc(SC(=S)Sc2nc(-c3ccccc3)nc(C)c2C#N)c1C#N
InChIInChI=1S/C25H16N6S3/c1-15-19(13-26)23(30-21(28-15)17-9-5-3-6-10-17)33-25(32)34-24-20(14-27)16(2)29-22(31-24)18-11-7-4-8-12-18/h3-12H,1-2H3
InChIKeyCHVMHXBIODEXSV-UHFFFAOYSA-N
MW496.65 g/mol
LogP6.13
Rot. Bonds4

About 4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile

4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile (PubChem CID 11123894) has the molecular formula C25H16N6S3 and a molecular weight of 496.65 g/mol. Its IUPAC name is 4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile
PubChem CID11123894
Molecular FormulaC25H16N6S3
Molecular Weight496.65 g/mol
Exact Mass496.06
IUPAC Name4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile
SMILESCc1nc(-c2ccccc2)nc(SC(=S)Sc2nc(-c3ccccc3)nc(C)c2C#N)c1C#N
InChIInChI=1S/C25H16N6S3/c1-15-19(13-26)23(30-21(28-15)17-9-5-3-6-10-17)33-25(32)34-24-20(14-27)16(2)29-22(31-24)18-11-7-4-8-12-18/h3-12H,1-2H3
InChIKeyCHVMHXBIODEXSV-UHFFFAOYSA-N
XLogP6.13
TPSA99.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile (CID 11123894) is 4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile is Cc1nc(-c2ccccc2)nc(SC(=S)Sc2nc(-c3ccccc3)nc(C)c2C#N)c1C#N.
What is the InChIKey of 4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile?
The InChIKey is CHVMHXBIODEXSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N6S3/c1-15-19(13-26)23(30-21(28-15)17-9-5-3-6-10-17)33-25(32)34-24-20(14-27)16(2)29-22(31-24)18-11-7-4-8-12-18/h3-12H,1-2H3.
What are the key properties of 4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile?
4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile has a molecular weight of 496.65 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-6-methyl-2-phenylpyrimidin-4-yl)sulfanylcarbothioylsulfanyl-6-methyl-2-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 11123894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).