1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane

C19H24F4N4O2S — CID 144934034

IUPAC1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane
SMILESCCN(N)C(=O)N(N)c1cccc(F)c1CSc1cccc(C(F)(F)F)c1.COC
InChIInChI=1S/C17H18F4N4OS.C2H6O/c1-2-24(22)16(26)25(23)15-8-4-7-14(18)13(15)10-27-12-6-3-5-11(9-12)17(19,20)21;1-3-2/h3-9H,2,10,22-23H2,1H3;1-2H3
InChIKeyJXMJRQHHPHDUSE-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.40
Rot. Bonds5

About 1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane

1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane (PubChem CID 144934034) has the molecular formula C19H24F4N4O2S and a molecular weight of 448.49 g/mol. Its IUPAC name is 1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane.

Molecular Properties

Compound Name1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane
PubChem CID144934034
Molecular FormulaC19H24F4N4O2S
Molecular Weight448.49 g/mol
Exact Mass448.16
IUPAC Name1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane
SMILESCCN(N)C(=O)N(N)c1cccc(F)c1CSc1cccc(C(F)(F)F)c1.COC
InChIInChI=1S/C17H18F4N4OS.C2H6O/c1-2-24(22)16(26)25(23)15-8-4-7-14(18)13(15)10-27-12-6-3-5-11(9-12)17(19,20)21;1-3-2/h3-9H,2,10,22-23H2,1H3;1-2H3
InChIKeyJXMJRQHHPHDUSE-UHFFFAOYSA-N
XLogP4.40
TPSA84.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane?
The IUPAC name of 1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane (CID 144934034) is 1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane.
What is the SMILES notation for 1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane?
The canonical SMILES for 1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane is CCN(N)C(=O)N(N)c1cccc(F)c1CSc1cccc(C(F)(F)F)c1.COC.
What is the InChIKey of 1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane?
The InChIKey is JXMJRQHHPHDUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4OS.C2H6O/c1-2-24(22)16(26)25(23)15-8-4-7-14(18)13(15)10-27-12-6-3-5-11(9-12)17(19,20)21;1-3-2/h3-9H,2,10,22-23H2,1H3;1-2H3.
What are the key properties of 1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane?
1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane has a molecular weight of 448.49 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-ethyl-3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;methoxymethane is sourced from PubChem (CID 144934034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).