2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea

C7H14F3N5O2 — CID 103370109

IUPAC2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea
SMILESNC(=O)NCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C7H14F3N5O2/c8-7(9,10)4(5(11)15-17)3-13-1-2-14-6(12)16/h4,13,17H,1-3H2,(H2,11,15)(H3,12,14,16)
InChIKeyOVWCTNZYOYXABW-UHFFFAOYSA-N
MW257.22 g/mol
LogP-0.83
Rot. Bonds6

About 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea

2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea (PubChem CID 103370109) has the molecular formula C7H14F3N5O2 and a molecular weight of 257.22 g/mol. Its IUPAC name is 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea.

Molecular Properties

Compound Name2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea
PubChem CID103370109
Molecular FormulaC7H14F3N5O2
Molecular Weight257.22 g/mol
Exact Mass257.11
IUPAC Name2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea
SMILESNC(=O)NCCNCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C7H14F3N5O2/c8-7(9,10)4(5(11)15-17)3-13-1-2-14-6(12)16/h4,13,17H,1-3H2,(H2,11,15)(H3,12,14,16)
InChIKeyOVWCTNZYOYXABW-UHFFFAOYSA-N
XLogP-0.83
TPSA125.76 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 5-0.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]acetamide
CID 103369639
1,1-dimethyl-3-[2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethyl]urea
CID 103370108
1-(3-Amino-3-hydroxyiminopropyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 104858927
1-(3-Amino-3-hydroxyimino-2-methylpropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
CID 104858941
1-(3-Amino-3-hydroxyiminopropyl)-1-ethyl-3-(2,2,2-trifluoroethyl)urea
CID 104858942
1-(3-Amino-3-hydroxyiminopropyl)-1-(2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858945
1-(2-Amino-2-hydroxyiminoethyl)-1-propyl-3-(2,2,2-trifluoroethyl)urea
CID 104858948
1-(4-Amino-4-hydroxyiminobutyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858951
1-(3-Amino-3-hydroxyiminopropyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858952
1-(3-Amino-3-hydroxyimino-2-methylpropyl)-3-(2,2,2-trifluoroethyl)urea
CID 104858953
1-(3-Amino-3-hydroxyimino-2-methylpropyl)-1-methyl-3-(2,2,2-trifluoroethyl)urea
CID 113463055
2-[(3-Amino-3-hydroxyimino-2-methylpropyl)amino]ethylurea
CID 83120406

Frequently Asked Questions

What is the IUPAC name of 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea?
The IUPAC name of 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea (CID 103370109) is 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea.
What is the SMILES notation for 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea?
The canonical SMILES for 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea is NC(=O)NCCNCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea?
The InChIKey is OVWCTNZYOYXABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14F3N5O2/c8-7(9,10)4(5(11)15-17)3-13-1-2-14-6(12)16/h4,13,17H,1-3H2,(H2,11,15)(H3,12,14,16).
What are the key properties of 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea?
2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea has a molecular weight of 257.22 g/mol, XLogP of -0.83, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3,3-trifluoro-2-(N'-hydroxycarbamimidoyl)propyl]amino]ethylurea is sourced from PubChem (CID 103370109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).