1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea

C13H16F3N3O2S — CID 21414067

IUPAC1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(SN1CCOCC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N3O2S/c1-18(22-19-5-7-21-8-6-19)12(20)17-11-4-2-3-10(9-11)13(14,15)16/h2-4,9H,5-8H2,1H3,(H,17,20)
InChIKeyJZTOBGSCZLVBMZ-UHFFFAOYSA-N
MW335.35 g/mol
LogP3.06
Rot. Bonds3

About 1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea

1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 21414067) has the molecular formula C13H16F3N3O2S and a molecular weight of 335.35 g/mol. Its IUPAC name is 1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID21414067
Molecular FormulaC13H16F3N3O2S
Molecular Weight335.35 g/mol
Exact Mass335.09
IUPAC Name1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(SN1CCOCC1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H16F3N3O2S/c1-18(22-19-5-7-21-8-6-19)12(20)17-11-4-2-3-10(9-11)13(14,15)16/h2-4,9H,5-8H2,1H3,(H,17,20)
InChIKeyJZTOBGSCZLVBMZ-UHFFFAOYSA-N
XLogP3.06
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea (CID 21414067) is 1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea is CN(SN1CCOCC1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JZTOBGSCZLVBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2S/c1-18(22-19-5-7-21-8-6-19)12(20)17-11-4-2-3-10(9-11)13(14,15)16/h2-4,9H,5-8H2,1H3,(H,17,20).
What are the key properties of 1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea?
1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 335.35 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-morpholin-4-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 21414067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).