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

C19H16F6N2S — CID 22744838

IUPAC2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFC(F)(F)c1cc(CSc2ccccc2C2=NCCCN2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16F6N2S/c20-18(21,22)13-8-12(9-14(10-13)19(23,24)25)11-28-16-5-2-1-4-15(16)17-26-6-3-7-27-17/h1-2,4-5,8-10H,3,6-7,11H2,(H,26,27)
InChIKeyRBUZILJRVMVRED-UHFFFAOYSA-N
MW418.41 g/mol
LogP5.76
Rot. Bonds4

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

2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 22744838) has the molecular formula C19H16F6N2S and a molecular weight of 418.41 g/mol. Its IUPAC name is 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID22744838
Molecular FormulaC19H16F6N2S
Molecular Weight418.41 g/mol
Exact Mass418.09
IUPAC Name2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFC(F)(F)c1cc(CSc2ccccc2C2=NCCCN2)cc(C(F)(F)F)c1
InChIInChI=1S/C19H16F6N2S/c20-18(21,22)13-8-12(9-14(10-13)19(23,24)25)11-28-16-5-2-1-4-15(16)17-26-6-3-7-27-17/h1-2,4-5,8-10H,3,6-7,11H2,(H,26,27)
InChIKeyRBUZILJRVMVRED-UHFFFAOYSA-N
XLogP5.76
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.41
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-Chloro-6-fluoro-benzylsulfanyl)-phenyl]-1,4,5,6-tetrahydro-pyrimidine
CID 605683
2-[2-(2,6-Difluoro-benzylsulfanyl)-phenyl]-1,4,5,6-tetrahydro-pyrimidine
CID 2804382
2-(2-Prop-2-ynylsulfanylphenyl)-1,4,5,6-tetrahydropyrimidine
CID 2804385
2-[2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine bromide
CID 45108811
2-[3-Fluoro-2-(naphthalen-1-ylmethylsulfanyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 9841343
N-[bis[4-(trifluoromethylsulfanyl)phenyl]methyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 19771658
2-[2-[(4-Fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744756
2-[2-[[2,4-Bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744757
2-[2-[[4-(Trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744821
2-[2-[(6-Fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744981
2-[2-[(4-Fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744987
2-[2-[(2-Fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744993

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 22744838) is 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is FC(F)(F)c1cc(CSc2ccccc2C2=NCCCN2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is RBUZILJRVMVRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2S/c20-18(21,22)13-8-12(9-14(10-13)19(23,24)25)11-28-16-5-2-1-4-15(16)17-26-6-3-7-27-17/h1-2,4-5,8-10H,3,6-7,11H2,(H,26,27).
What are the key properties of 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 418.41 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 22744838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).