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

C17H18F3N3O2S — CID 141033952

IUPAC1-ethyl-3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCCN(Cc1ccccc1C(F)(F)F)C(=O)NSc1ccc(OC)nc1
InChIInChI=1S/C17H18F3N3O2S/c1-3-23(11-12-6-4-5-7-14(12)17(18,19)20)16(24)22-26-13-8-9-15(25-2)21-10-13/h4-10H,3,11H2,1-2H3,(H,22,24)
InChIKeyNNRGXKMNHNCWFZ-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.35
Rot. Bonds6

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

1-ethyl-3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 141033952) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is 1-ethyl-3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea
PubChem CID141033952
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name1-ethyl-3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCCN(Cc1ccccc1C(F)(F)F)C(=O)NSc1ccc(OC)nc1
InChIInChI=1S/C17H18F3N3O2S/c1-3-23(11-12-6-4-5-7-14(12)17(18,19)20)16(24)22-26-13-8-9-15(25-2)21-10-13/h4-10H,3,11H2,1-2H3,(H,22,24)
InChIKeyNNRGXKMNHNCWFZ-UHFFFAOYSA-N
XLogP4.35
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.35
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-ethyl-3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea (CID 141033952) is 1-ethyl-3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea is CCN(Cc1ccccc1C(F)(F)F)C(=O)NSc1ccc(OC)nc1.
What is the InChIKey of 1-ethyl-3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is NNRGXKMNHNCWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-3-23(11-12-6-4-5-7-14(12)17(18,19)20)16(24)22-26-13-8-9-15(25-2)21-10-13/h4-10H,3,11H2,1-2H3,(H,22,24).
What are the key properties of 1-ethyl-3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
1-ethyl-3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 385.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(6-methoxy-3-pyridinyl)sulfanyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 141033952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).