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

C18H17F3N2S — CID 22744821

IUPAC2-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFC(F)(F)c1ccc(CSc2ccccc2C2=NCCCN2)cc1
InChIInChI=1S/C18H17F3N2S/c19-18(20,21)14-8-6-13(7-9-14)12-24-16-5-2-1-4-15(16)17-22-10-3-11-23-17/h1-2,4-9H,3,10-12H2,(H,22,23)
InChIKeyOGKREZCLWKHBHI-UHFFFAOYSA-N
MW350.41 g/mol
LogP4.74
Rot. Bonds4

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

2-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 22744821) has the molecular formula C18H17F3N2S and a molecular weight of 350.41 g/mol. Its IUPAC name is 2-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID22744821
Molecular FormulaC18H17F3N2S
Molecular Weight350.41 g/mol
Exact Mass350.11
IUPAC Name2-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFC(F)(F)c1ccc(CSc2ccccc2C2=NCCCN2)cc1
InChIInChI=1S/C18H17F3N2S/c19-18(20,21)14-8-6-13(7-9-14)12-24-16-5-2-1-4-15(16)17-22-10-3-11-23-17/h1-2,4-9H,3,10-12H2,(H,22,23)
InChIKeyOGKREZCLWKHBHI-UHFFFAOYSA-N
XLogP4.74
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 22744821) is 2-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is FC(F)(F)c1ccc(CSc2ccccc2C2=NCCCN2)cc1.
What is the InChIKey of 2-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is OGKREZCLWKHBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2S/c19-18(20,21)14-8-6-13(7-9-14)12-24-16-5-2-1-4-15(16)17-22-10-3-11-23-17/h1-2,4-9H,3,10-12H2,(H,22,23).
What are the key properties of 2-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 350.41 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 22744821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).