2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C18H13N3OS — CID 135418920

IUPAC2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C18H13N3OS/c19-11-15-16(14-9-5-2-6-10-14)20-18(21-17(15)22)23-12-13-7-3-1-4-8-13/h1-10H,12H2,(H,20,21,22)
InChIKeyMNLIWUHXDSRCED-UHFFFAOYSA-N
MW319.39 g/mol
LogP3.60
Rot. Bonds4

About 2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135418920) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135418920
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C18H13N3OS/c19-11-15-16(14-9-5-2-6-10-14)20-18(21-17(15)22)23-12-13-7-3-1-4-8-13/h1-10H,12H2,(H,20,21,22)
InChIKeyMNLIWUHXDSRCED-UHFFFAOYSA-N
XLogP3.60
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135418920) is 2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is MNLIWUHXDSRCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS/c19-11-15-16(14-9-5-2-6-10-14)20-18(21-17(15)22)23-12-13-7-3-1-4-8-13/h1-10H,12H2,(H,20,21,22).
What are the key properties of 2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 319.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135418920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).