4-benzylsulfanyl-6-phenylpyrimidine

C17H14N2S — CID 16876404

IUPAC4-benzylsulfanyl-6-phenylpyrimidine
SMILESc1ccc(CSc2cc(-c3ccccc3)ncn2)cc1
InChIInChI=1S/C17H14N2S/c1-3-7-14(8-4-1)12-20-17-11-16(18-13-19-17)15-9-5-2-6-10-15/h1-11,13H,12H2
InChIKeyGWZFJUFJGCNXBW-UHFFFAOYSA-N
MW278.38 g/mol
LogP4.44
Rot. Bonds4

About 4-benzylsulfanyl-6-phenylpyrimidine

4-benzylsulfanyl-6-phenylpyrimidine (PubChem CID 16876404) has the molecular formula C17H14N2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 4-benzylsulfanyl-6-phenylpyrimidine.

Molecular Properties

Compound Name4-benzylsulfanyl-6-phenylpyrimidine
PubChem CID16876404
Molecular FormulaC17H14N2S
Molecular Weight278.38 g/mol
Exact Mass278.09
IUPAC Name4-benzylsulfanyl-6-phenylpyrimidine
SMILESc1ccc(CSc2cc(-c3ccccc3)ncn2)cc1
InChIInChI=1S/C17H14N2S/c1-3-7-14(8-4-1)12-20-17-11-16(18-13-19-17)15-9-5-2-6-10-15/h1-11,13H,12H2
InChIKeyGWZFJUFJGCNXBW-UHFFFAOYSA-N
XLogP4.44
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-6-phenylpyrimidine?
The IUPAC name of 4-benzylsulfanyl-6-phenylpyrimidine (CID 16876404) is 4-benzylsulfanyl-6-phenylpyrimidine.
What is the SMILES notation for 4-benzylsulfanyl-6-phenylpyrimidine?
The canonical SMILES for 4-benzylsulfanyl-6-phenylpyrimidine is c1ccc(CSc2cc(-c3ccccc3)ncn2)cc1.
What is the InChIKey of 4-benzylsulfanyl-6-phenylpyrimidine?
The InChIKey is GWZFJUFJGCNXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2S/c1-3-7-14(8-4-1)12-20-17-11-16(18-13-19-17)15-9-5-2-6-10-15/h1-11,13H,12H2.
What are the key properties of 4-benzylsulfanyl-6-phenylpyrimidine?
4-benzylsulfanyl-6-phenylpyrimidine has a molecular weight of 278.38 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-6-phenylpyrimidine is sourced from PubChem (CID 16876404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).