2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione

C17H14N2S2 — CID 805055

IUPAC2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione
SMILESS=c1cc(-c2ccccc2)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C17H14N2S2/c20-16-11-15(14-9-5-2-6-10-14)18-17(19-16)21-12-13-7-3-1-4-8-13/h1-11H,12H2,(H,18,19,20)
InChIKeyKPFGJDUYQUZZBU-UHFFFAOYSA-N
MW310.45 g/mol
LogP5.10
Rot. Bonds4

About 2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione

2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione (PubChem CID 805055) has the molecular formula C17H14N2S2 and a molecular weight of 310.45 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione
PubChem CID805055
Molecular FormulaC17H14N2S2
Molecular Weight310.45 g/mol
Exact Mass310.06
IUPAC Name2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione
SMILESS=c1cc(-c2ccccc2)[nH]c(SCc2ccccc2)n1
InChIInChI=1S/C17H14N2S2/c20-16-11-15(14-9-5-2-6-10-14)18-17(19-16)21-12-13-7-3-1-4-8-13/h1-11H,12H2,(H,18,19,20)
InChIKeyKPFGJDUYQUZZBU-UHFFFAOYSA-N
XLogP5.10
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione?
The IUPAC name of 2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione (CID 805055) is 2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione?
The canonical SMILES for 2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione is S=c1cc(-c2ccccc2)[nH]c(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione?
The InChIKey is KPFGJDUYQUZZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S2/c20-16-11-15(14-9-5-2-6-10-14)18-17(19-16)21-12-13-7-3-1-4-8-13/h1-11H,12H2,(H,18,19,20).
What are the key properties of 2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione?
2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione has a molecular weight of 310.45 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-phenyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 805055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).