1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea

C11H15FN4O2 — CID 76953085

IUPAC1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea
SMILESCC(CNC(=O)Nc1cccc(F)c1)C(N)=NO
InChIInChI=1S/C11H15FN4O2/c1-7(10(13)16-18)6-14-11(17)15-9-4-2-3-8(12)5-9/h2-5,7,18H,6H2,1H3,(H2,13,16)(H2,14,15,17)
InChIKeyNECSYJYACZWDAD-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.33
Rot. Bonds4

About 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea

1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea (PubChem CID 76953085) has the molecular formula C11H15FN4O2 and a molecular weight of 254.27 g/mol. Its IUPAC name is 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea
PubChem CID76953085
Molecular FormulaC11H15FN4O2
Molecular Weight254.27 g/mol
Exact Mass254.12
IUPAC Name1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea
SMILESCC(CNC(=O)Nc1cccc(F)c1)C(N)=NO
InChIInChI=1S/C11H15FN4O2/c1-7(10(13)16-18)6-14-11(17)15-9-4-2-3-8(12)5-9/h2-5,7,18H,6H2,1H3,(H2,13,16)(H2,14,15,17)
InChIKeyNECSYJYACZWDAD-UHFFFAOYSA-N
XLogP1.33
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

1-(3-fluorophenyl)-3-(2-methylsulfanylpropyl)urea
CID 71844690
1-(3-aminobutyl)-3-(3-fluorophenyl)urea
CID 63253702
N-[2-[(3-fluorophenyl)carbamoylamino]ethyl]-2-methylpropanamide
CID 47192808
1-(3-fluorophenyl)-3-(2-hydroxypentyl)urea
CID 111119363
3-[(3-fluorophenyl)sulfonylamino]-N'-hydroxy-2-methylpropanimidamide
CID 55102286
1-[2-(4-aminophenyl)-2-hydroxyethyl]-3-(3-fluorophenyl)urea
CID 61030478
1-(3-fluorophenyl)-3-[2-(2-hydroxyethyl)pentyl]urea
CID 103709950
1-(3-fluorophenyl)-3-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]urea
CID 94809233
1-(3-fluorophenyl)-3-[[4-[(1R)-1-hydroxyethyl]phenyl]methyl]urea
CID 94801333
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-bromo-6-fluorobenzamide
CID 114560779
1-(3-fluorophenyl)-3-[(4-methylphenyl)methyl]urea
CID 47154197
N-(3-fluorophenyl)-2-[(3-methylphenyl)carbamoylamino]acetamide
CID 772239

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea?
The IUPAC name of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea (CID 76953085) is 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea is CC(CNC(=O)Nc1cccc(F)c1)C(N)=NO.
What is the InChIKey of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea?
The InChIKey is NECSYJYACZWDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN4O2/c1-7(10(13)16-18)6-14-11(17)15-9-4-2-3-8(12)5-9/h2-5,7,18H,6H2,1H3,(H2,13,16)(H2,14,15,17).
What are the key properties of 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea?
1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea has a molecular weight of 254.27 g/mol, XLogP of 1.33, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-hydroxyimino-2-methylpropyl)-3-(3-fluorophenyl)urea is sourced from PubChem (CID 76953085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).