1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride

C12H19ClN4O — CID 3049564

IUPAC1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride
SMILESC/N=C(\N)NC(=O)Nc1c(C)cc(C)cc1C.Cl
InChIInChI=1S/C12H18N4O.ClH/c1-7-5-8(2)10(9(3)6-7)15-12(17)16-11(13)14-4;/h5-6H,1-4H3,(H4,13,14,15,16,17);1H
InChIKeyTZWIWPFISMXCIG-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.10
Rot. Bonds1

About 1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride

1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride (PubChem CID 3049564) has the molecular formula C12H19ClN4O and a molecular weight of 270.76 g/mol. Its IUPAC name is 1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride
PubChem CID3049564
Molecular FormulaC12H19ClN4O
Molecular Weight270.76 g/mol
Exact Mass270.12
IUPAC Name1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride
SMILESC/N=C(\N)NC(=O)Nc1c(C)cc(C)cc1C.Cl
InChIInChI=1S/C12H18N4O.ClH/c1-7-5-8(2)10(9(3)6-7)15-12(17)16-11(13)14-4;/h5-6H,1-4H3,(H4,13,14,15,16,17);1H
InChIKeyTZWIWPFISMXCIG-UHFFFAOYSA-N
XLogP2.10
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.10
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

(1E)-1-[amino-(2,4,6-trimethylanilino)methylidene]-2-methylguanidine
CID 88753489
1-(2-methoxy-6-methylphenyl)-3-(N'-methylcarbamimidoyl)urea;hydrochloride
CID 3049570
N,N'-bis(2,4,6-trimethylphenyl)oxamide
CID 13271247
[3,5-diethyl-4-[(N'-methylcarbamimidoyl)carbamoylamino]phenyl] acetate
CID 70469504
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
(2,4,6-trimethylphenyl)thiourea
CID 2731118
(E)-N,N'-bis(2,4,6-trimethylphenyl)but-2-enediamide
CID 1091194
1-(1,1-dimethoxypropan-2-yl)-3-(2,4,6-trimethylphenyl)urea
CID 3759516
1-(2,6-dichloro-3,4-dimethoxyphenyl)-3-(N'-methylcarbamimidoyl)urea
CID 88689423
3,5-dimethyl-N-(2,4,6-trimethylphenyl)benzamide
CID 918543
1-(3,4-dihydroxy-2,6-dimethylphenyl)-3-(N'-ethylcarbamimidoyl)urea
CID 88689156
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2,4,6-trimethylphenyl)cyclopropane-1-carboxamide
CID 80590919

Frequently Asked Questions

What is the IUPAC name of 1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride?
The IUPAC name of 1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride (CID 3049564) is 1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride.
What is the SMILES notation for 1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride?
The canonical SMILES for 1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride is C/N=C(\N)NC(=O)Nc1c(C)cc(C)cc1C.Cl.
What is the InChIKey of 1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride?
The InChIKey is TZWIWPFISMXCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O.ClH/c1-7-5-8(2)10(9(3)6-7)15-12(17)16-11(13)14-4;/h5-6H,1-4H3,(H4,13,14,15,16,17);1H.
What are the key properties of 1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride?
1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride has a molecular weight of 270.76 g/mol, XLogP of 2.10, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-methylcarbamimidoyl)-3-(2,4,6-trimethylphenyl)urea;hydrochloride is sourced from PubChem (CID 3049564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).