1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea

C12H15F3N2O3S — CID 3471027

IUPAC1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESCOC(CNC(=O)Nc1cccc(SC(F)(F)F)c1)OC
InChIInChI=1S/C12H15F3N2O3S/c1-19-10(20-2)7-16-11(18)17-8-4-3-5-9(6-8)21-12(13,14)15/h3-6,10H,7H2,1-2H3,(H2,16,17,18)
InChIKeyQOXNBFVOJWBUFT-UHFFFAOYSA-N
MW324.32 g/mol
LogP3.04
Rot. Bonds6

About 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea

1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 3471027) has the molecular formula C12H15F3N2O3S and a molecular weight of 324.32 g/mol. Its IUPAC name is 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID3471027
Molecular FormulaC12H15F3N2O3S
Molecular Weight324.32 g/mol
Exact Mass324.08
IUPAC Name1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESCOC(CNC(=O)Nc1cccc(SC(F)(F)F)c1)OC
InChIInChI=1S/C12H15F3N2O3S/c1-19-10(20-2)7-16-11(18)17-8-4-3-5-9(6-8)21-12(13,14)15/h3-6,10H,7H2,1-2H3,(H2,16,17,18)
InChIKeyQOXNBFVOJWBUFT-UHFFFAOYSA-N
XLogP3.04
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethoxyethyl)-3-(3-methylphenyl)urea
CID 4524183
1-[(4-methylsulfanylphenyl)methyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 3451199
ethyl 4-[[3-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoate
CID 3799100
2-cyano-N-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 168524340
1-(4-bromo-3-methylphenyl)-3-(2,2-dimethoxyethyl)urea
CID 127586988
1-[2-(3-fluorophenyl)-2-methoxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73168484
1-(2,2-diphenylethyl)-3-(3-methylsulfanylphenyl)urea
CID 3807651
1-[1-(5-propan-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 118795400
1-(3-bromo-5-chlorophenyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 175721835
methyl 3-(2-methylpropylcarbamoylamino)benzoate
CID 39732859
1-[5-bromo-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 166747597
1-[5-chloro-2-(hydroxymethyl)phenyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 166747604

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 3471027) is 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea is COC(CNC(=O)Nc1cccc(SC(F)(F)F)c1)OC.
What is the InChIKey of 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is QOXNBFVOJWBUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3S/c1-19-10(20-2)7-16-11(18)17-8-4-3-5-9(6-8)21-12(13,14)15/h3-6,10H,7H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 324.32 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethoxyethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 3471027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).