1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea

C15H19F3N2O2S — CID 72849905

IUPAC1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESCN(CC1CCCCO1)C(=O)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O2S/c1-20(10-12-6-2-3-8-22-12)14(21)19-11-5-4-7-13(9-11)23-15(16,17)18/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,19,21)
InChIKeyIJMSATNDXZDUMF-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.33
Rot. Bonds4

About 1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea

1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea (PubChem CID 72849905) has the molecular formula C15H19F3N2O2S and a molecular weight of 348.39 g/mol. Its IUPAC name is 1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
PubChem CID72849905
Molecular FormulaC15H19F3N2O2S
Molecular Weight348.39 g/mol
Exact Mass348.11
IUPAC Name1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea
SMILESCN(CC1CCCCO1)C(=O)Nc1cccc(SC(F)(F)F)c1
InChIInChI=1S/C15H19F3N2O2S/c1-20(10-12-6-2-3-8-22-12)14(21)19-11-5-4-7-13(9-11)23-15(16,17)18/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,19,21)
InChIKeyIJMSATNDXZDUMF-UHFFFAOYSA-N
XLogP4.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-acetylphenyl)-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61174521
N-(3-fluorophenyl)-2-[methyl-[[(2S)-oxan-2-yl]methyl]amino]acetamide
CID 9223762
2-methylpropyl N-[3-[[methyl-[[(2S)-oxolan-2-yl]methyl]carbamoyl]amino]phenyl]carbamate
CID 95259052
3-[4-(1-hydroxyethyl)phenyl]-1-methyl-1-(oxan-2-ylmethyl)urea
CID 61433968
N-(3-bromophenyl)-N'-methyl-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 99700386
1-methyl-1-(oxan-2-ylmethyl)-3-(4-pyrazol-1-ylphenyl)urea
CID 118786796
1-methyl-1-[[(2S)-oxan-2-yl]methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 124572395
5-[[methyl(oxolan-2-ylmethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63158181
N-tert-butyl-4-[[methyl-[[(2R)-oxolan-2-yl]methyl]carbamoyl]amino]benzamide
CID 94818819
3-(3-acetylphenyl)-1-[[(2R)-1,4-dioxan-2-yl]methyl]-1-methylurea
CID 125176934
1-methyl-3-(2-methyl-3-pyrrol-1-ylphenyl)-1-[[(2S)-oxan-2-yl]methyl]urea
CID 125174332
3-[bis(oxolan-2-ylmethyl)carbamoylamino]-N-(3-fluorophenyl)benzamide
CID 47051038

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The IUPAC name of 1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea (CID 72849905) is 1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea.
What is the SMILES notation for 1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The canonical SMILES for 1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea is CN(CC1CCCCO1)C(=O)Nc1cccc(SC(F)(F)F)c1.
What is the InChIKey of 1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
The InChIKey is IJMSATNDXZDUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O2S/c1-20(10-12-6-2-3-8-22-12)14(21)19-11-5-4-7-13(9-11)23-15(16,17)18/h4-5,7,9,12H,2-3,6,8,10H2,1H3,(H,19,21).
What are the key properties of 1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea?
1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea has a molecular weight of 348.39 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxan-2-ylmethyl)-3-[3-(trifluoromethylsulfanyl)phenyl]urea is sourced from PubChem (CID 72849905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).