1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea

C13H19BrN4O — CID 54554086

IUPAC1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea
SMILESCCN(CC)C(N)=NC(=O)Nc1c(C)cccc1Br
InChIInChI=1S/C13H19BrN4O/c1-4-18(5-2)12(15)17-13(19)16-11-9(3)7-6-8-10(11)14/h6-8H,4-5H2,1-3H3,(H3,15,16,17,19)
InChIKeyZLYKVTVYKXFTSJ-UHFFFAOYSA-N
MW327.23 g/mol
LogP2.95
Rot. Bonds3

About 1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea

1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea (PubChem CID 54554086) has the molecular formula C13H19BrN4O and a molecular weight of 327.23 g/mol. Its IUPAC name is 1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea.

Molecular Properties

Compound Name1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea
PubChem CID54554086
Molecular FormulaC13H19BrN4O
Molecular Weight327.23 g/mol
Exact Mass326.07
IUPAC Name1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea
SMILESCCN(CC)C(N)=NC(=O)Nc1c(C)cccc1Br
InChIInChI=1S/C13H19BrN4O/c1-4-18(5-2)12(15)17-13(19)16-11-9(3)7-6-8-10(11)14/h6-8H,4-5H2,1-3H3,(H3,15,16,17,19)
InChIKeyZLYKVTVYKXFTSJ-UHFFFAOYSA-N
XLogP2.95
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.23
LogP ≤ 52.95
H-Bond Donors ≤ 52
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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Related Compounds

1-[amino(diethylamino)methylidene]-3-(2,6-dimethylphenyl)thiourea;hydrochloride
CID 159330956
1-[amino(piperidin-1-yl)methylidene]-3-(2-bromo-6-methylphenyl)urea
CID 54132765
1-(diaminomethylidene)-3-(2,6-dimethylphenyl)urea;hydrochloride
CID 3052078
1-(2-bromo-6-methylphenyl)-3-[(ethylhydrazinylidene)methyl]urea
CID 168665015
1-(2-bromo-6-methylphenyl)-3-[(ethylhydrazinylidene)methyl]urea;hydrochloride
CID 168665014
1-[bis(dimethylamino)methylidene]-3-(2,6-dimethylphenyl)urea
CID 3050627
1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea
CID 3050633
1-[bis(dimethylamino)methylidene]-3-(2-ethyl-6-methylphenyl)urea;hydrochloride
CID 3050632
3-(2,6-dibromophenyl)-1-ethyl-1-methylurea
CID 103867576
N-(2-bromo-6-methylphenyl)-4-chlorobenzamide
CID 4100281
N-(2,6-dibromophenyl)propanamide
CID 103863189
N',N'-diethyl-N-(2-methyl-6-propan-2-ylphenyl)propanediamide
CID 108951086

Frequently Asked Questions

What is the IUPAC name of 1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea?
The IUPAC name of 1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea (CID 54554086) is 1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea.
What is the SMILES notation for 1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea?
The canonical SMILES for 1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea is CCN(CC)C(N)=NC(=O)Nc1c(C)cccc1Br.
What is the InChIKey of 1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea?
The InChIKey is ZLYKVTVYKXFTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O/c1-4-18(5-2)12(15)17-13(19)16-11-9(3)7-6-8-10(11)14/h6-8H,4-5H2,1-3H3,(H3,15,16,17,19).
What are the key properties of 1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea?
1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea has a molecular weight of 327.23 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino(diethylamino)methylidene]-3-(2-bromo-6-methylphenyl)urea is sourced from PubChem (CID 54554086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).