1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride

C8H9Cl3N4O — CID 3043987

IUPAC1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride
SMILESCl.NC(N)=NC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C8H8Cl2N4O.ClH/c9-4-2-1-3-5(10)6(4)13-8(15)14-7(11)12;/h1-3H,(H5,11,12,13,14,15);1H
InChIKeyHTCJMUQKDBWTBW-UHFFFAOYSA-N
MW283.55 g/mol
LogP2.22
Rot. Bonds1

About 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride

1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride (PubChem CID 3043987) has the molecular formula C8H9Cl3N4O and a molecular weight of 283.55 g/mol. Its IUPAC name is 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride
PubChem CID3043987
Molecular FormulaC8H9Cl3N4O
Molecular Weight283.55 g/mol
Exact Mass281.98
IUPAC Name1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride
SMILESCl.NC(N)=NC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C8H8Cl2N4O.ClH/c9-4-2-1-3-5(10)6(4)13-8(15)14-7(11)12;/h1-3H,(H5,11,12,13,14,15);1H
InChIKeyHTCJMUQKDBWTBW-UHFFFAOYSA-N
XLogP2.22
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.55
LogP ≤ 52.22
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-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride (CID 3043987) is 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride is Cl.NC(N)=NC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride?
The InChIKey is HTCJMUQKDBWTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N4O.ClH/c9-4-2-1-3-5(10)6(4)13-8(15)14-7(11)12;/h1-3H,(H5,11,12,13,14,15);1H.
What are the key properties of 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride?
1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride has a molecular weight of 283.55 g/mol, XLogP of 2.22, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-3-(2,6-dichlorophenyl)urea;hydrochloride is sourced from PubChem (CID 3043987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).