1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride

C9H11Cl3N4O — CID 3052264

IUPAC1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride
SMILESC/N=C(\N)NC(=O)Nc1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C9H10Cl2N4O.ClH/c1-13-8(12)15-9(16)14-7-5(10)3-2-4-6(7)11;/h2-4H,1H3,(H4,12,13,14,15,16);1H
InChIKeyWCJPQXSGNBVIPV-UHFFFAOYSA-N
MW297.57 g/mol
LogP2.48
Rot. Bonds1

About 1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride

1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride (PubChem CID 3052264) has the molecular formula C9H11Cl3N4O and a molecular weight of 297.57 g/mol. Its IUPAC name is 1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride.

Molecular Properties

Compound Name1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride
PubChem CID3052264
Molecular FormulaC9H11Cl3N4O
Molecular Weight297.57 g/mol
Exact Mass296.00
IUPAC Name1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride
SMILESC/N=C(\N)NC(=O)Nc1c(Cl)cccc1Cl.Cl
InChIInChI=1S/C9H10Cl2N4O.ClH/c1-13-8(12)15-9(16)14-7-5(10)3-2-4-6(7)11;/h2-4H,1H3,(H4,12,13,14,15,16);1H
InChIKeyWCJPQXSGNBVIPV-UHFFFAOYSA-N
XLogP2.48
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.57
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride?
The IUPAC name of 1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride (CID 3052264) is 1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride.
What is the SMILES notation for 1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride?
The canonical SMILES for 1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride is C/N=C(\N)NC(=O)Nc1c(Cl)cccc1Cl.Cl.
What is the InChIKey of 1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride?
The InChIKey is WCJPQXSGNBVIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N4O.ClH/c1-13-8(12)15-9(16)14-7-5(10)3-2-4-6(7)11;/h2-4H,1H3,(H4,12,13,14,15,16);1H.
What are the key properties of 1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride?
1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride has a molecular weight of 297.57 g/mol, XLogP of 2.48, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichlorophenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride is sourced from PubChem (CID 3052264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).