1-amino-3-(4-methylphenyl)urea

C8H11N3O — CID 4191036

IUPAC1-amino-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NN)cc1
InChIInChI=1S/C8H11N3O/c1-6-2-4-7(5-3-6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
InChIKeyNJPAXSGXMVUQIZ-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.99
Rot. Bonds1

About 1-amino-3-(4-methylphenyl)urea

1-amino-3-(4-methylphenyl)urea (PubChem CID 4191036) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 1-amino-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-amino-3-(4-methylphenyl)urea
PubChem CID4191036
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name1-amino-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NN)cc1
InChIInChI=1S/C8H11N3O/c1-6-2-4-7(5-3-6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12)
InChIKeyNJPAXSGXMVUQIZ-UHFFFAOYSA-N
XLogP0.99
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.99
H-Bond Donors ≤ 53
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-3-(4-methylphenyl)urea?
The IUPAC name of 1-amino-3-(4-methylphenyl)urea (CID 4191036) is 1-amino-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-amino-3-(4-methylphenyl)urea?
The canonical SMILES for 1-amino-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)NN)cc1.
What is the InChIKey of 1-amino-3-(4-methylphenyl)urea?
The InChIKey is NJPAXSGXMVUQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c1-6-2-4-7(5-3-6)10-8(12)11-9/h2-5H,9H2,1H3,(H2,10,11,12).
What are the key properties of 1-amino-3-(4-methylphenyl)urea?
1-amino-3-(4-methylphenyl)urea has a molecular weight of 165.20 g/mol, XLogP of 0.99, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-methylphenyl)urea is sourced from PubChem (CID 4191036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).