1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea

C10H14BrN3O — CID 20519913

IUPAC1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea
SMILESCc1cc(N(N)C(=O)N(C)C)ccc1Br
InChIInChI=1S/C10H14BrN3O/c1-7-6-8(4-5-9(7)11)14(12)10(15)13(2)3/h4-6H,12H2,1-3H3
InChIKeyRVJFIFLWQKMZAM-UHFFFAOYSA-N
MW272.15 g/mol
LogP2.12
Rot. Bonds1

About 1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea

1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea (PubChem CID 20519913) has the molecular formula C10H14BrN3O and a molecular weight of 272.15 g/mol. Its IUPAC name is 1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea.

Molecular Properties

Compound Name1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea
PubChem CID20519913
Molecular FormulaC10H14BrN3O
Molecular Weight272.15 g/mol
Exact Mass271.03
IUPAC Name1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea
SMILESCc1cc(N(N)C(=O)N(C)C)ccc1Br
InChIInChI=1S/C10H14BrN3O/c1-7-6-8(4-5-9(7)11)14(12)10(15)13(2)3/h4-6H,12H2,1-3H3
InChIKeyRVJFIFLWQKMZAM-UHFFFAOYSA-N
XLogP2.12
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea?
The IUPAC name of 1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea (CID 20519913) is 1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea.
What is the SMILES notation for 1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea?
The canonical SMILES for 1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea is Cc1cc(N(N)C(=O)N(C)C)ccc1Br.
What is the InChIKey of 1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea?
The InChIKey is RVJFIFLWQKMZAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O/c1-7-6-8(4-5-9(7)11)14(12)10(15)13(2)3/h4-6H,12H2,1-3H3.
What are the key properties of 1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea?
1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea has a molecular weight of 272.15 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-(4-bromo-3-methylphenyl)-3,3-dimethylurea is sourced from PubChem (CID 20519913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).