1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride

C11H17ClN4O — CID 3050658

IUPAC1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride
SMILESC/N=C(\N)NC(=O)Nc1ccc(C)cc1C.Cl
InChIInChI=1S/C11H16N4O.ClH/c1-7-4-5-9(8(2)6-7)14-11(16)15-10(12)13-3;/h4-6H,1-3H3,(H4,12,13,14,15,16);1H
InChIKeyIPBOAHLSNYFCJG-UHFFFAOYSA-N
MW256.74 g/mol
LogP1.79
Rot. Bonds1

About 1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride

1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride (PubChem CID 3050658) has the molecular formula C11H17ClN4O and a molecular weight of 256.74 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride
PubChem CID3050658
Molecular FormulaC11H17ClN4O
Molecular Weight256.74 g/mol
Exact Mass256.11
IUPAC Name1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride
SMILESC/N=C(\N)NC(=O)Nc1ccc(C)cc1C.Cl
InChIInChI=1S/C11H16N4O.ClH/c1-7-4-5-9(8(2)6-7)14-11(16)15-10(12)13-3;/h4-6H,1-3H3,(H4,12,13,14,15,16);1H
InChIKeyIPBOAHLSNYFCJG-UHFFFAOYSA-N
XLogP1.79
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.74
LogP ≤ 51.79
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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Related Compounds

Lidamidine
CID 47510
N'-(2,4-dimethylphenyl)-N-methylformamidine
CID 36326
1-(2,6-Dimethylphenyl)-3-(imino(methylamino)methyl)uronium chloride
CID 47509
N-(4-Methylphenyl)urea
CID 12148
o-Tolylurea
CID 69198
N-(2,6-Diethylphenyl)-N'-[imino(methylamino)methyl]urea
CID 47512
N-(2,6-diethylphenyl)-N'-(N-ethylcarbamimidoyl)urea
CID 13023375
1-Propyl-3-(2,4-xylyl)urea
CID 295350
N-(2,6-Dimethylphenyl)urea
CID 96953
1-Phenyl-3-(2,6-xylyl)urea
CID 282878
1-Butyl-3-(P-tolyl)urea
CID 270951
1-Propyl-3-(O-tolyl)urea
CID 572221

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride?
The IUPAC name of 1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride (CID 3050658) is 1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride?
The canonical SMILES for 1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride is C/N=C(\N)NC(=O)Nc1ccc(C)cc1C.Cl.
What is the InChIKey of 1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride?
The InChIKey is IPBOAHLSNYFCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O.ClH/c1-7-4-5-9(8(2)6-7)14-11(16)15-10(12)13-3;/h4-6H,1-3H3,(H4,12,13,14,15,16);1H.
What are the key properties of 1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride?
1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride has a molecular weight of 256.74 g/mol, XLogP of 1.79, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride is sourced from PubChem (CID 3050658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).