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

C17H16ClFN2S — CID 605683

IUPAC2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1cccc(Cl)c1CSc1ccccc1C1=NCCCN1
InChIInChI=1S/C17H16ClFN2S/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17/h1-3,5-8H,4,9-11H2,(H,20,21)
InChIKeyLTKNAMJHFJKCLP-UHFFFAOYSA-N
MW334.85 g/mol
LogP4.51
Rot. Bonds4

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

2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 605683) has the molecular formula C17H16ClFN2S and a molecular weight of 334.85 g/mol. Its IUPAC name is 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID605683
Molecular FormulaC17H16ClFN2S
Molecular Weight334.85 g/mol
Exact Mass334.07
IUPAC Name2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1cccc(Cl)c1CSc1ccccc1C1=NCCCN1
InChIInChI=1S/C17H16ClFN2S/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17/h1-3,5-8H,4,9-11H2,(H,20,21)
InChIKeyLTKNAMJHFJKCLP-UHFFFAOYSA-N
XLogP4.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 605683) is 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is Fc1cccc(Cl)c1CSc1ccccc1C1=NCCCN1.
What is the InChIKey of 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is LTKNAMJHFJKCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2S/c18-14-6-3-7-15(19)13(14)11-22-16-8-2-1-5-12(16)17-20-9-4-10-21-17/h1-3,5-8H,4,9-11H2,(H,20,21).
What are the key properties of 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 334.85 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 605683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).