1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea

C18H16F4N2O3S — CID 3874272

IUPAC1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
SMILESO=C(NCCSCc1ccccc1)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2
InChIInChI=1S/C18H16F4N2O3S/c19-17(20)14-10-13(6-7-15(14)26-18(21,22)27-17)24-16(25)23-8-9-28-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,23,24,25)
InChIKeyYRVUIYVFWHGNIB-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.75
Rot. Bonds6

About 1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea

1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (PubChem CID 3874272) has the molecular formula C18H16F4N2O3S and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
PubChem CID3874272
Molecular FormulaC18H16F4N2O3S
Molecular Weight416.40 g/mol
Exact Mass416.08
IUPAC Name1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
SMILESO=C(NCCSCc1ccccc1)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2
InChIInChI=1S/C18H16F4N2O3S/c19-17(20)14-10-13(6-7-15(14)26-18(21,22)27-17)24-16(25)23-8-9-28-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,23,24,25)
InChIKeyYRVUIYVFWHGNIB-UHFFFAOYSA-N
XLogP4.75
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
CID 100569621
1-(2-benzylsulfanylethyl)-3-propylurea
CID 94870511
1-(3-chlorophenyl)-3-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]urea
CID 126413305
1-(2-benzylsulfanylethyl)-3-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
CID 72845040
2,2,4,4-tetrafluoro-1,3-benzodioxine-6-carboxylic acid
CID 154306048
3-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)amino]propane-1,2-diol
CID 168594718
butyl 4-(2-benzylsulfanylethylcarbamoylamino)benzoate
CID 3872769
ethyl 4-[(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)carbamoylamino]piperidine-1-carboxylate
CID 3447759
1-(2-benzylsulfanylethyl)-3-(4-bromo-2-methylphenyl)urea
CID 3869788
1-(4-anilinophenyl)-3-(2-benzylsulfanylethyl)thiourea
CID 100569550
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea
CID 100621618
1-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)ethyl]-3-(3-fluorophenyl)urea
CID 58920092

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The IUPAC name of 1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (CID 3874272) is 1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The canonical SMILES for 1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is O=C(NCCSCc1ccccc1)Nc1ccc2c(c1)C(F)(F)OC(F)(F)O2.
What is the InChIKey of 1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
The InChIKey is YRVUIYVFWHGNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N2O3S/c19-17(20)14-10-13(6-7-15(14)26-18(21,22)27-17)24-16(25)23-8-9-28-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,23,24,25).
What are the key properties of 1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?
1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea has a molecular weight of 416.40 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylethyl)-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is sourced from PubChem (CID 3874272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).