1-amino-3-benzylurea

C8H11N3O — CID 11829786

IUPAC1-amino-3-benzylurea
SMILESNNC(=O)NCc1ccccc1
InChIInChI=1S/C8H11N3O/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12)
InChIKeyRKOJUQGKURDYBX-UHFFFAOYSA-N
MW165.20 g/mol
LogP0.36
Rot. Bonds2

About 1-amino-3-benzylurea

1-amino-3-benzylurea (PubChem CID 11829786) has the molecular formula C8H11N3O and a molecular weight of 165.20 g/mol. Its IUPAC name is 1-amino-3-benzylurea.

Molecular Properties

Compound Name1-amino-3-benzylurea
PubChem CID11829786
Molecular FormulaC8H11N3O
Molecular Weight165.20 g/mol
Exact Mass165.09
IUPAC Name1-amino-3-benzylurea
SMILESNNC(=O)NCc1ccccc1
InChIInChI=1S/C8H11N3O/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12)
InChIKeyRKOJUQGKURDYBX-UHFFFAOYSA-N
XLogP0.36
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.20
LogP ≤ 50.36
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-benzylurea?
The IUPAC name of 1-amino-3-benzylurea (CID 11829786) is 1-amino-3-benzylurea.
What is the SMILES notation for 1-amino-3-benzylurea?
The canonical SMILES for 1-amino-3-benzylurea is NNC(=O)NCc1ccccc1.
What is the InChIKey of 1-amino-3-benzylurea?
The InChIKey is RKOJUQGKURDYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12).
What are the key properties of 1-amino-3-benzylurea?
1-amino-3-benzylurea has a molecular weight of 165.20 g/mol, XLogP of 0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-benzylurea is sourced from PubChem (CID 11829786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).