1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride

C8H10Cl2N4O — CID 3057578

IUPAC1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride
SMILESCl.NC(N)=NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C8H9ClN4O.ClH/c9-5-3-1-2-4-6(5)12-8(14)13-7(10)11;/h1-4H,(H5,10,11,12,13,14);1H
InChIKeyPLXNLHYMKACXJN-UHFFFAOYSA-N
MW249.10 g/mol
LogP1.57
Rot. Bonds1

About 1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride

1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride (PubChem CID 3057578) has the molecular formula C8H10Cl2N4O and a molecular weight of 249.10 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride
PubChem CID3057578
Molecular FormulaC8H10Cl2N4O
Molecular Weight249.10 g/mol
Exact Mass248.02
IUPAC Name1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride
SMILESCl.NC(N)=NC(=O)Nc1ccccc1Cl
InChIInChI=1S/C8H9ClN4O.ClH/c9-5-3-1-2-4-6(5)12-8(14)13-7(10)11;/h1-4H,(H5,10,11,12,13,14);1H
InChIKeyPLXNLHYMKACXJN-UHFFFAOYSA-N
XLogP1.57
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 51.57
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-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride?
The IUPAC name of 1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride (CID 3057578) is 1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride.
What is the SMILES notation for 1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride?
The canonical SMILES for 1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride is Cl.NC(N)=NC(=O)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride?
The InChIKey is PLXNLHYMKACXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O.ClH/c9-5-3-1-2-4-6(5)12-8(14)13-7(10)11;/h1-4H,(H5,10,11,12,13,14);1H.
What are the key properties of 1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride?
1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride has a molecular weight of 249.10 g/mol, XLogP of 1.57, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-(diaminomethylidene)urea;hydrochloride is sourced from PubChem (CID 3057578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).