2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile

C24H16ClN3S2 — CID 54772079

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Sc2ccccc2)nc(SCc2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C24H16ClN3S2/c25-19-13-11-17(12-14-19)16-29-24-27-22(18-7-3-1-4-8-18)21(15-26)23(28-24)30-20-9-5-2-6-10-20/h1-14H,16H2
InChIKeyBSVSJRNEHVWPNC-UHFFFAOYSA-N
MW446.00 g/mol
LogP7.11
Rot. Bonds6

About 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile

2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile (PubChem CID 54772079) has the molecular formula C24H16ClN3S2 and a molecular weight of 446.00 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
PubChem CID54772079
Molecular FormulaC24H16ClN3S2
Molecular Weight446.00 g/mol
Exact Mass445.05
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile
SMILESN#Cc1c(Sc2ccccc2)nc(SCc2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C24H16ClN3S2/c25-19-13-11-17(12-14-19)16-29-24-27-22(18-7-3-1-4-8-18)21(15-26)23(28-24)30-20-9-5-2-6-10-20/h1-14H,16H2
InChIKeyBSVSJRNEHVWPNC-UHFFFAOYSA-N
XLogP7.11
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.00
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile (CID 54772079) is 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile is N#Cc1c(Sc2ccccc2)nc(SCc2ccc(Cl)cc2)nc1-c1ccccc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is BSVSJRNEHVWPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClN3S2/c25-19-13-11-17(12-14-19)16-29-24-27-22(18-7-3-1-4-8-18)21(15-26)23(28-24)30-20-9-5-2-6-10-20/h1-14H,16H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile?
2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 446.00 g/mol, XLogP of 7.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-6-phenylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 54772079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).