[4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite

C19H20F2N2S2 — CID 143152940

IUPAC[4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite
SMILESCCc1ccc(SF)cc1SCc1c(F)cccc1C1=NCCCN1
InChIInChI=1S/C19H20F2N2S2/c1-2-13-7-8-14(25-21)11-18(13)24-12-16-15(5-3-6-17(16)20)19-22-9-4-10-23-19/h3,5-8,11H,2,4,9-10,12H2,1H3,(H,22,23)
InChIKeyZNGGQJOYSXYKIH-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.40
Rot. Bonds6

About [4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite

[4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite (PubChem CID 143152940) has the molecular formula C19H20F2N2S2 and a molecular weight of 378.51 g/mol. Its IUPAC name is [4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite.

Molecular Properties

Compound Name[4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite
PubChem CID143152940
Molecular FormulaC19H20F2N2S2
Molecular Weight378.51 g/mol
Exact Mass378.10
IUPAC Name[4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite
SMILESCCc1ccc(SF)cc1SCc1c(F)cccc1C1=NCCCN1
InChIInChI=1S/C19H20F2N2S2/c1-2-13-7-8-14(25-21)11-18(13)24-12-16-15(5-3-6-17(16)20)19-22-9-4-10-23-19/h3,5-8,11H,2,4,9-10,12H2,1H3,(H,22,23)
InChIKeyZNGGQJOYSXYKIH-UHFFFAOYSA-N
XLogP5.40
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744993
2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744756
2-[2-[2-(2-ethyl-5-methylphenyl)ethyl]-3-methylphenyl]-1,4,5,6-tetrahydropyrimidine
CID 142160804
2-[2-[(5-bromo-2-methylphenyl)methylsulfanyl]-3-fluorophenyl]-1,4,5,6-tetrahydropyrimidine
CID 20628409
2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol
CID 142044184
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
2-[2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1,4,5,6-tetrahydropyrimidine
CID 82252897
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744813
2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744940
2-[2-[2-(5-bromo-2-methoxyphenyl)ethyl]-3-fluorophenyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 90488979
2-[2-[1-[5-bromo-2-(methoxymethyl)phenyl]propan-2-yl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 143153078

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite?
The IUPAC name of [4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite (CID 143152940) is [4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite.
What is the SMILES notation for [4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite?
The canonical SMILES for [4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite is CCc1ccc(SF)cc1SCc1c(F)cccc1C1=NCCCN1.
What is the InChIKey of [4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite?
The InChIKey is ZNGGQJOYSXYKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2S2/c1-2-13-7-8-14(25-21)11-18(13)24-12-16-15(5-3-6-17(16)20)19-22-9-4-10-23-19/h3,5-8,11H,2,4,9-10,12H2,1H3,(H,22,23).
What are the key properties of [4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite?
[4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite has a molecular weight of 378.51 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-3-[[2-fluoro-6-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methylsulfanyl]phenyl] thiohypofluorite is sourced from PubChem (CID 143152940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).