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

C17H17FN2S — CID 22744993

IUPAC2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1ccccc1CSc1ccccc1C1=NCCCN1
InChIInChI=1S/C17H17FN2S/c18-15-8-3-1-6-13(15)12-21-16-9-4-2-7-14(16)17-19-10-5-11-20-17/h1-4,6-9H,5,10-12H2,(H,19,20)
InChIKeyUEYAWOPDBOWKEK-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.86
Rot. Bonds4

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

2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 22744993) has the molecular formula C17H17FN2S and a molecular weight of 300.40 g/mol. Its IUPAC name is 2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID22744993
Molecular FormulaC17H17FN2S
Molecular Weight300.40 g/mol
Exact Mass300.11
IUPAC Name2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESFc1ccccc1CSc1ccccc1C1=NCCCN1
InChIInChI=1S/C17H17FN2S/c18-15-8-3-1-6-13(15)12-21-16-9-4-2-7-14(16)17-19-10-5-11-20-17/h1-4,6-9H,5,10-12H2,(H,19,20)
InChIKeyUEYAWOPDBOWKEK-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-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744756
2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744884
6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine
CID 143152937
[4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite
CID 142160735
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744813
2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744969
2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744940
2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine
CID 20628409
[4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite
CID 143152940
2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol
CID 142044184
2-[2-[2-(5-chloro-2-fluorophenyl)ethyl]phenyl]-4,5-dihydro-1H-imidazole
CID 59715415
2-[2-[(4-chlorophenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82239973

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 22744993) is 2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is Fc1ccccc1CSc1ccccc1C1=NCCCN1.
What is the InChIKey of 2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is UEYAWOPDBOWKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2S/c18-15-8-3-1-6-13(15)12-21-16-9-4-2-7-14(16)17-19-10-5-11-20-17/h1-4,6-9H,5,10-12H2,(H,19,20).
What are the key properties of 2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[(2-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-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 22744993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).