1-benzyl-3-(diaminomethylidene)urea;hydrochloride

C9H13ClN4O — CID 19360534

IUPAC1-benzyl-3-(diaminomethylidene)urea;hydrochloride
SMILESCl.NC(N)=NC(=O)NCc1ccccc1
InChIInChI=1S/C9H12N4O.ClH/c10-8(11)13-9(14)12-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H5,10,11,12,13,14);1H
InChIKeyRAABQTIQPMALEC-UHFFFAOYSA-N
MW228.68 g/mol
LogP0.59
Rot. Bonds2

About 1-benzyl-3-(diaminomethylidene)urea;hydrochloride

1-benzyl-3-(diaminomethylidene)urea;hydrochloride (PubChem CID 19360534) has the molecular formula C9H13ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is 1-benzyl-3-(diaminomethylidene)urea;hydrochloride.

Molecular Properties

Compound Name1-benzyl-3-(diaminomethylidene)urea;hydrochloride
PubChem CID19360534
Molecular FormulaC9H13ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.08
IUPAC Name1-benzyl-3-(diaminomethylidene)urea;hydrochloride
SMILESCl.NC(N)=NC(=O)NCc1ccccc1
InChIInChI=1S/C9H12N4O.ClH/c10-8(11)13-9(14)12-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H5,10,11,12,13,14);1H
InChIKeyRAABQTIQPMALEC-UHFFFAOYSA-N
XLogP0.59
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(diaminomethylidene)urea;hydrochloride?
The IUPAC name of 1-benzyl-3-(diaminomethylidene)urea;hydrochloride (CID 19360534) is 1-benzyl-3-(diaminomethylidene)urea;hydrochloride.
What is the SMILES notation for 1-benzyl-3-(diaminomethylidene)urea;hydrochloride?
The canonical SMILES for 1-benzyl-3-(diaminomethylidene)urea;hydrochloride is Cl.NC(N)=NC(=O)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-(diaminomethylidene)urea;hydrochloride?
The InChIKey is RAABQTIQPMALEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O.ClH/c10-8(11)13-9(14)12-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H5,10,11,12,13,14);1H.
What are the key properties of 1-benzyl-3-(diaminomethylidene)urea;hydrochloride?
1-benzyl-3-(diaminomethylidene)urea;hydrochloride has a molecular weight of 228.68 g/mol, XLogP of 0.59, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(diaminomethylidene)urea;hydrochloride is sourced from PubChem (CID 19360534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).