1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea

C10H14FN3O2 — CID 90192874

IUPAC1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea
SMILESCc1ccc(F)c(NC(=O)N(C)N)c1CO
InChIInChI=1S/C10H14FN3O2/c1-6-3-4-8(11)9(7(6)5-15)13-10(16)14(2)12/h3-4,15H,5,12H2,1-2H3,(H,13,16)
InChIKeyOJGOJRGBWSTDEQ-UHFFFAOYSA-N
MW227.24 g/mol
LogP0.96
Rot. Bonds2

About 1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea

1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea (PubChem CID 90192874) has the molecular formula C10H14FN3O2 and a molecular weight of 227.24 g/mol. Its IUPAC name is 1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea.

Molecular Properties

Compound Name1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea
PubChem CID90192874
Molecular FormulaC10H14FN3O2
Molecular Weight227.24 g/mol
Exact Mass227.11
IUPAC Name1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea
SMILESCc1ccc(F)c(NC(=O)N(C)N)c1CO
InChIInChI=1S/C10H14FN3O2/c1-6-3-4-8(11)9(7(6)5-15)13-10(16)14(2)12/h3-4,15H,5,12H2,1-2H3,(H,13,16)
InChIKeyOJGOJRGBWSTDEQ-UHFFFAOYSA-N
XLogP0.96
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea?
The IUPAC name of 1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea (CID 90192874) is 1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea.
What is the SMILES notation for 1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea?
The canonical SMILES for 1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea is Cc1ccc(F)c(NC(=O)N(C)N)c1CO.
What is the InChIKey of 1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea?
The InChIKey is OJGOJRGBWSTDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FN3O2/c1-6-3-4-8(11)9(7(6)5-15)13-10(16)14(2)12/h3-4,15H,5,12H2,1-2H3,(H,13,16).
What are the key properties of 1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea?
1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea has a molecular weight of 227.24 g/mol, XLogP of 0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[6-fluoro-2-(hydroxymethyl)-3-methylphenyl]-1-methylurea is sourced from PubChem (CID 90192874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).