2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine

C12H13F3N2S — CID 2803727

IUPAC2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESFC(F)(F)c1cccc(CSC2=NCCCN2)c1
InChIInChI=1S/C12H13F3N2S/c13-12(14,15)10-4-1-3-9(7-10)8-18-11-16-5-2-6-17-11/h1,3-4,7H,2,5-6,8H2,(H,16,17)
InChIKeyNPQVHYYHTDMKOW-UHFFFAOYSA-N
MW274.31 g/mol
LogP3.29
Rot. Bonds2

About 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine

2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 2803727) has the molecular formula C12H13F3N2S and a molecular weight of 274.31 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID2803727
Molecular FormulaC12H13F3N2S
Molecular Weight274.31 g/mol
Exact Mass274.08
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine
SMILESFC(F)(F)c1cccc(CSC2=NCCCN2)c1
InChIInChI=1S/C12H13F3N2S/c13-12(14,15)10-4-1-3-9(7-10)8-18-11-16-5-2-6-17-11/h1,3-4,7H,2,5-6,8H2,(H,16,17)
InChIKeyNPQVHYYHTDMKOW-UHFFFAOYSA-N
XLogP3.29
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine (CID 2803727) is 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine is FC(F)(F)c1cccc(CSC2=NCCCN2)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is NPQVHYYHTDMKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2S/c13-12(14,15)10-4-1-3-9(7-10)8-18-11-16-5-2-6-17-11/h1,3-4,7H,2,5-6,8H2,(H,16,17).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine?
2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 274.31 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 2803727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).