3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea

C18H20F3N3O2S — CID 141033973

IUPAC3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCCCN(Cc1ccccc1C(F)(F)F)C(=O)NSc1ccc(OC)nc1
InChIInChI=1S/C18H20F3N3O2S/c1-3-10-24(12-13-6-4-5-7-15(13)18(19,20)21)17(25)23-27-14-8-9-16(26-2)22-11-14/h4-9,11H,3,10,12H2,1-2H3,(H,23,25)
InChIKeyAJSCSSFWIVGSLI-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.74
Rot. Bonds7

About 3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea

3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 141033973) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
PubChem CID141033973
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCCCN(Cc1ccccc1C(F)(F)F)C(=O)NSc1ccc(OC)nc1
InChIInChI=1S/C18H20F3N3O2S/c1-3-10-24(12-13-6-4-5-7-15(13)18(19,20)21)17(25)23-27-14-8-9-16(26-2)22-11-14/h4-9,11H,3,10,12H2,1-2H3,(H,23,25)
InChIKeyAJSCSSFWIVGSLI-UHFFFAOYSA-N
XLogP4.74
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.74
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 3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea (CID 141033973) is 3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea is CCCN(Cc1ccccc1C(F)(F)F)C(=O)NSc1ccc(OC)nc1.
What is the InChIKey of 3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is AJSCSSFWIVGSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c1-3-10-24(12-13-6-4-5-7-15(13)18(19,20)21)17(25)23-27-14-8-9-16(26-2)22-11-14/h4-9,11H,3,10,12H2,1-2H3,(H,23,25).
What are the key properties of 3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 399.44 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-propyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 141033973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).