2-benzylsulfanyl-4,6-dimethylpyrimidine

C13H14N2S — CID 716895

IUPAC2-benzylsulfanyl-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCc2ccccc2)n1
InChIInChI=1S/C13H14N2S/c1-10-8-11(2)15-13(14-10)16-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyKCFLWTLIRXUWNN-UHFFFAOYSA-N
MW230.34 g/mol
LogP3.39
Rot. Bonds3

About 2-benzylsulfanyl-4,6-dimethylpyrimidine

2-benzylsulfanyl-4,6-dimethylpyrimidine (PubChem CID 716895) has the molecular formula C13H14N2S and a molecular weight of 230.34 g/mol. Its IUPAC name is 2-benzylsulfanyl-4,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-benzylsulfanyl-4,6-dimethylpyrimidine
PubChem CID716895
Molecular FormulaC13H14N2S
Molecular Weight230.34 g/mol
Exact Mass230.09
IUPAC Name2-benzylsulfanyl-4,6-dimethylpyrimidine
SMILESCc1cc(C)nc(SCc2ccccc2)n1
InChIInChI=1S/C13H14N2S/c1-10-8-11(2)15-13(14-10)16-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeyKCFLWTLIRXUWNN-UHFFFAOYSA-N
XLogP3.39
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4,6-dimethylpyrimidine?
The IUPAC name of 2-benzylsulfanyl-4,6-dimethylpyrimidine (CID 716895) is 2-benzylsulfanyl-4,6-dimethylpyrimidine.
What is the SMILES notation for 2-benzylsulfanyl-4,6-dimethylpyrimidine?
The canonical SMILES for 2-benzylsulfanyl-4,6-dimethylpyrimidine is Cc1cc(C)nc(SCc2ccccc2)n1.
What is the InChIKey of 2-benzylsulfanyl-4,6-dimethylpyrimidine?
The InChIKey is KCFLWTLIRXUWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2S/c1-10-8-11(2)15-13(14-10)16-9-12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 2-benzylsulfanyl-4,6-dimethylpyrimidine?
2-benzylsulfanyl-4,6-dimethylpyrimidine has a molecular weight of 230.34 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4,6-dimethylpyrimidine is sourced from PubChem (CID 716895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).