(1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea

C14H12F3N5O2 — CID 110185662

IUPAC(1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea
SMILESCNC(=O)/N=C1\CN(CC#N)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N5O2/c1-19-12(23)20-11-8-21(6-5-18)13(24)22(11)10-4-2-3-9(7-10)14(15,16)17/h2-4,7H,6,8H2,1H3,(H,19,23)/b20-11+
InChIKeyZXMXPWXQGLSMBJ-RGVLZGJSSA-N
MW339.28 g/mol
LogP2.21
Rot. Bonds2

About (1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea

(1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea (PubChem CID 110185662) has the molecular formula C14H12F3N5O2 and a molecular weight of 339.28 g/mol. Its IUPAC name is (1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea.

Molecular Properties

Compound Name(1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea
PubChem CID110185662
Molecular FormulaC14H12F3N5O2
Molecular Weight339.28 g/mol
Exact Mass339.09
IUPAC Name(1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea
SMILESCNC(=O)/N=C1\CN(CC#N)C(=O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12F3N5O2/c1-19-12(23)20-11-8-21(6-5-18)13(24)22(11)10-4-2-3-9(7-10)14(15,16)17/h2-4,7H,6,8H2,1H3,(H,19,23)/b20-11+
InChIKeyZXMXPWXQGLSMBJ-RGVLZGJSSA-N
XLogP2.21
TPSA88.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-enyl-3-[3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 79286115
argon;3-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile
CID 161368992
4-prop-2-ynyl-1-[3-(trifluoromethyl)phenyl]piperazine-2,6-dione
CID 154285486
3-[2,5-dioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]benzoic acid
CID 10384140
N-methyl-2-[[N-methyl-C-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 119131012
5-cyano-N-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 23320436
ethyl 2-[2,4,5-trioxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetate
CID 134112876
[2-(methylamino)-2-oxoethyl] 4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 69364898
2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 61075067
3,4,4-trimethyl-5-sulfanylidene-1-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 57067232
methyl 5-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrrole-4-carboxylate
CID 745103
3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile
CID 3045655

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea?
The IUPAC name of (1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea (CID 110185662) is (1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea.
What is the SMILES notation for (1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea?
The canonical SMILES for (1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea is CNC(=O)/N=C1\CN(CC#N)C(=O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea?
The InChIKey is ZXMXPWXQGLSMBJ-RGVLZGJSSA-N. The full InChI is InChI=1S/C14H12F3N5O2/c1-19-12(23)20-11-8-21(6-5-18)13(24)22(11)10-4-2-3-9(7-10)14(15,16)17/h2-4,7H,6,8H2,1H3,(H,19,23)/b20-11+.
What are the key properties of (1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea?
(1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea has a molecular weight of 339.28 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[1-(cyanomethyl)-2-oxo-3-[3-(trifluoromethyl)phenyl]imidazolidin-4-ylidene]-3-methylurea is sourced from PubChem (CID 110185662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).