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

C17H17FN2S — CID 22744987

IUPAC2-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1ccc(CSc2ccccc2C2=NCCCN2)cc1
InChIInChI=1S/C17H17FN2S/c18-14-8-6-13(7-9-14)12-21-16-5-2-1-4-15(16)17-19-10-3-11-20-17/h1-2,4-9H,3,10-12H2,(H,19,20)
InChIKeyKWBUUMUFWHBVGS-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.86
Rot. Bonds4

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

2-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 22744987) has the molecular formula C17H17FN2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID22744987
Molecular FormulaC17H17FN2S
Molecular Weight300.40 g/mol
Exact Mass300.11
IUPAC Name2-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1ccc(CSc2ccccc2C2=NCCCN2)cc1
InChIInChI=1S/C17H17FN2S/c18-14-8-6-13(7-9-14)12-21-16-5-2-1-4-15(16)17-19-10-3-11-20-17/h1-2,4-9H,3,10-12H2,(H,19,20)
InChIKeyKWBUUMUFWHBVGS-UHFFFAOYSA-N
XLogP3.86
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4,5,6-Tetrahydropyrimidin-2-yl)benzenethiol
CID 2776794
2-[2-(2-Chloro-6-fluoro-benzylsulfanyl)-phenyl]-1,4,5,6-tetrahydro-pyrimidine
CID 605683
CID 15945637
CID 15945637
CID 15945714
CID 15945714
2-(2-methylsulfanylphenyl)-4,5-dihydro-1H-imidazole
CID 12248147
N-(4,5-dihydro-1H-imidazol-2-yl)-N-{2-[(4-fluorophenyl)sulfanyl]benzyl}amine
CID 826625
N-(4,5-dihydro-1H-imidazol-2-yl)-N-{2-[(2-fluorophenyl)sulfanyl]benzyl}amine
CID 826627
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
2-[3-Fluoro-2-(naphthalen-1-ylsulfanylmethyl)phenyl]-1,4,5,6-tetrahydropyrimidine
CID 9928373

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 22744987) is 2-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is Fc1ccc(CSc2ccccc2C2=NCCCN2)cc1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is KWBUUMUFWHBVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2S/c18-14-8-6-13(7-9-14)12-21-16-5-2-1-4-15(16)17-19-10-3-11-20-17/h1-2,4-9H,3,10-12H2,(H,19,20).
What are the key properties of 2-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 300.40 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 22744987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).