1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane

C19H25F3N4OS — CID 144934030

IUPAC1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane
SMILESCC.Cc1ccc(C(F)(F)F)c(SCc2ccccc2N(N)C(=O)N(C)N)c1
InChIInChI=1S/C17H19F3N4OS.C2H6/c1-11-7-8-13(17(18,19)20)15(9-11)26-10-12-5-3-4-6-14(12)24(22)16(25)23(2)21;1-2/h3-9H,10,21-22H2,1-2H3;1-2H3
InChIKeyFMBBGLOIAZTAHY-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.94
Rot. Bonds4

About 1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane

1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane (PubChem CID 144934030) has the molecular formula C19H25F3N4OS and a molecular weight of 414.50 g/mol. Its IUPAC name is 1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane.

Molecular Properties

Compound Name1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane
PubChem CID144934030
Molecular FormulaC19H25F3N4OS
Molecular Weight414.50 g/mol
Exact Mass414.17
IUPAC Name1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane
SMILESCC.Cc1ccc(C(F)(F)F)c(SCc2ccccc2N(N)C(=O)N(C)N)c1
InChIInChI=1S/C17H19F3N4OS.C2H6/c1-11-7-8-13(17(18,19)20)15(9-11)26-10-12-5-3-4-6-14(12)24(22)16(25)23(2)21;1-2/h3-9H,10,21-22H2,1-2H3;1-2H3
InChIKeyFMBBGLOIAZTAHY-UHFFFAOYSA-N
XLogP4.94
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane?
The IUPAC name of 1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane (CID 144934030) is 1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane.
What is the SMILES notation for 1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane?
The canonical SMILES for 1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane is CC.Cc1ccc(C(F)(F)F)c(SCc2ccccc2N(N)C(=O)N(C)N)c1.
What is the InChIKey of 1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane?
The InChIKey is FMBBGLOIAZTAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4OS.C2H6/c1-11-7-8-13(17(18,19)20)15(9-11)26-10-12-5-3-4-6-14(12)24(22)16(25)23(2)21;1-2/h3-9H,10,21-22H2,1-2H3;1-2H3.
What are the key properties of 1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane?
1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane has a molecular weight of 414.50 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-1-methyl-3-[2-[[5-methyl-2-(trifluoromethyl)phenyl]sulfanylmethyl]phenyl]urea;ethane is sourced from PubChem (CID 144934030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).