benzene;1,3-dimethylurea;methylimino(oxo)methane

C17H23N3O2 — CID 90931787

IUPACbenzene;1,3-dimethylurea;methylimino(oxo)methane
SMILESCN=C=O.CNC(=O)NC.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C3H8N2O.C2H3NO/c2*1-2-4-6-5-3-1;1-4-3(6)5-2;1-3-2-4/h2*1-6H;1-2H3,(H2,4,5,6);1H3
InChIKeyHVKKUPAIQUOPOU-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.87
Rot. Bonds

About benzene;1,3-dimethylurea;methylimino(oxo)methane

benzene;1,3-dimethylurea;methylimino(oxo)methane (PubChem CID 90931787) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is benzene;1,3-dimethylurea;methylimino(oxo)methane.

Molecular Properties

Compound Namebenzene;1,3-dimethylurea;methylimino(oxo)methane
PubChem CID90931787
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Namebenzene;1,3-dimethylurea;methylimino(oxo)methane
SMILESCN=C=O.CNC(=O)NC.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.C3H8N2O.C2H3NO/c2*1-2-4-6-5-3-1;1-4-3(6)5-2;1-3-2-4/h2*1-6H;1-2H3,(H2,4,5,6);1H3
InChIKeyHVKKUPAIQUOPOU-UHFFFAOYSA-N
XLogP2.87
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-Diphenylphosphanyl-1,3-dimethylurea
CID 86209886
1,3-Dimethyl-1-[[methyl(methylcarbamoyl)amino]-diphenylsilyl]urea
CID 20334392
CID 21328209
CID 21328209
Benzene;methylurea
CID 21413609
1,3-Dimethyl-1-phenyltellanylurea
CID 87932984
Benzene;3-cyano-1,1-dimethylurea
CID 88377889
benzene;1,3-dimethylurea;methyl N-methylcarbamate
CID 90708929
benzene;1,3-dimethylurea;methyl N-methylcarbamate;propane
CID 90767957
Benzene;1,3-bis(hydroxymethyl)urea;ethane
CID 90847969
Benzene;1,3-dimethylurea;ethane
CID 90884129
Benzene;1,3-dimethylurea;ethane
CID 90938222
Benzene;1,3-dimethylurea;ethane
CID 91039129

Frequently Asked Questions

What is the IUPAC name of benzene;1,3-dimethylurea;methylimino(oxo)methane?
The IUPAC name of benzene;1,3-dimethylurea;methylimino(oxo)methane (CID 90931787) is benzene;1,3-dimethylurea;methylimino(oxo)methane.
What is the SMILES notation for benzene;1,3-dimethylurea;methylimino(oxo)methane?
The canonical SMILES for benzene;1,3-dimethylurea;methylimino(oxo)methane is CN=C=O.CNC(=O)NC.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;1,3-dimethylurea;methylimino(oxo)methane?
The InChIKey is HVKKUPAIQUOPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.C3H8N2O.C2H3NO/c2*1-2-4-6-5-3-1;1-4-3(6)5-2;1-3-2-4/h2*1-6H;1-2H3,(H2,4,5,6);1H3.
What are the key properties of benzene;1,3-dimethylurea;methylimino(oxo)methane?
benzene;1,3-dimethylurea;methylimino(oxo)methane has a molecular weight of 301.39 g/mol, XLogP of 2.87, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,3-dimethylurea;methylimino(oxo)methane is sourced from PubChem (CID 90931787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).