3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea

C12H15F3N4O — CID 79162710

IUPAC3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
SMILES[H]/N=C(\N)c1ccc(NC(=O)N(C)CC)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N4O/c1-3-19(2)11(20)18-7-4-5-8(10(16)17)9(6-7)12(13,14)15/h4-6H,3H2,1-2H3,(H3,16,17)(H,18,20)
InChIKeyAUGZJHIVBNGHBY-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.47
Rot. Bonds3

About 3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea

3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea (PubChem CID 79162710) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is 3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
PubChem CID79162710
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
SMILES[H]/N=C(\N)c1ccc(NC(=O)N(C)CC)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N4O/c1-3-19(2)11(20)18-7-4-5-8(10(16)17)9(6-7)12(13,14)15/h4-6H,3H2,1-2H3,(H3,16,17)(H,18,20)
InChIKeyAUGZJHIVBNGHBY-UHFFFAOYSA-N
XLogP2.47
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-2-(trifluoromethyl)benzenecarboximidamide
CID 62200669
4-(dimethylsulfamoylamino)-2-(trifluoromethyl)benzenecarboximidamide
CID 65483976
4-(2-methylpropylsulfonylamino)-2-(trifluoromethyl)benzenecarboximidamide
CID 65483393
4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107793055
3-(3-carbamothioyl-4-fluorophenyl)-1-ethyl-1-methylurea
CID 79160236
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea
CID 4582767
3-[4-amino-3-(trifluoromethyl)phenyl]-1,1-diethylurea
CID 79154112
methyl 4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoate
CID 71969096
N-[4-carbamothioyl-3-(trifluoromethyl)phenyl]-2-ethylbutanamide
CID 65483189
5-[[ethyl(methyl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653015
3-[4-chloro-2-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea
CID 113229852
1-ethyl-3-(3-fluorophenyl)-1-methylurea
CID 115603508

Frequently Asked Questions

What is the IUPAC name of 3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea?
The IUPAC name of 3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea (CID 79162710) is 3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea.
What is the SMILES notation for 3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea?
The canonical SMILES for 3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea is [H]/N=C(\N)c1ccc(NC(=O)N(C)CC)cc1C(F)(F)F.
What is the InChIKey of 3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea?
The InChIKey is AUGZJHIVBNGHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-3-19(2)11(20)18-7-4-5-8(10(16)17)9(6-7)12(13,14)15/h4-6H,3H2,1-2H3,(H3,16,17)(H,18,20).
What are the key properties of 3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea?
3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea has a molecular weight of 288.27 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carbamimidoyl-3-(trifluoromethyl)phenyl]-1-ethyl-1-methylurea is sourced from PubChem (CID 79162710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).