benzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene)

C19H35N3O2 — CID 142084216

IUPACbenzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene)
SMILESC=CC.C=CC.CC.CNC(=O)NC.COC#N.c1ccccc1
InChIInChI=1S/C6H6.C3H8N2O.2C3H6.C2H3NO.C2H6/c1-2-4-6-5-3-1;1-4-3(6)5-2;2*1-3-2;1-4-2-3;1-2/h1-6H;1-2H3,(H2,4,5,6);2*3H,1H2,2H3;1H3;1-2H3
InChIKeyZXJNTPSQBBMLOI-UHFFFAOYSA-N
MW337.51 g/mol
LogP4.76
Rot. Bonds

About benzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene)

benzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene) (PubChem CID 142084216) has the molecular formula C19H35N3O2 and a molecular weight of 337.51 g/mol. Its IUPAC name is benzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene).

Molecular Properties

Compound Namebenzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene)
PubChem CID142084216
Molecular FormulaC19H35N3O2
Molecular Weight337.51 g/mol
Exact Mass337.27
IUPAC Namebenzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene)
SMILESC=CC.C=CC.CC.CNC(=O)NC.COC#N.c1ccccc1
InChIInChI=1S/C6H6.C3H8N2O.2C3H6.C2H3NO.C2H6/c1-2-4-6-5-3-1;1-4-3(6)5-2;2*1-3-2;1-4-2-3;1-2/h1-6H;1-2H3,(H2,4,5,6);2*3H,1H2,2H3;1H3;1-2H3
InChIKeyZXJNTPSQBBMLOI-UHFFFAOYSA-N
XLogP4.76
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethylurea;prop-1-ene
CID 160798014
buta-1,3-diene;ethane;methyl cyanate;bis(prop-1-ene)
CID 143201186
benzene;1,3-dimethylurea;ethane;methyl acetate;molecular iodine
CID 160982785
benzene;propan-2-one;prop-1-ene
CID 90994194
1,3-dimethylurea
CID 7293
1,3-dimethylurea
CID 163366790
benzene;ethene;hydrogen peroxide;prop-1-ene
CID 174991591
benzene;ethene;methyl prop-2-enoate
CID 174897686
sodium;benzene;hydride;N-methylprop-2-enamide
CID 173390942
acetonitrile;methyl prop-2-enoate
CID 157447845
bis(1,3-dimethylurea);toluene
CID 137356075
oxalonitrile;prop-1-ene;prop-2-enoic acid;styrene
CID 159869966

Frequently Asked Questions

What is the IUPAC name of benzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene)?
The IUPAC name of benzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene) (CID 142084216) is benzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene).
What is the SMILES notation for benzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene)?
The canonical SMILES for benzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene) is C=CC.C=CC.CC.CNC(=O)NC.COC#N.c1ccccc1.
What is the InChIKey of benzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene)?
The InChIKey is ZXJNTPSQBBMLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H8N2O.2C3H6.C2H3NO.C2H6/c1-2-4-6-5-3-1;1-4-3(6)5-2;2*1-3-2;1-4-2-3;1-2/h1-6H;1-2H3,(H2,4,5,6);2*3H,1H2,2H3;1H3;1-2H3.
What are the key properties of benzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene)?
benzene;1,3-dimethylurea;ethane;methyl cyanate;bis(prop-1-ene) has a molecular weight of 337.51 g/mol, XLogP of 4.76, 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;ethane;methyl cyanate;bis(prop-1-ene) is sourced from PubChem (CID 142084216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).