1-methyl-3-prop-2-enylideneurea

C5H8N2O — CID 91455060

IUPAC1-methyl-3-prop-2-enylideneurea
SMILESC=CC=NC(=O)NC
InChIInChI=1S/C5H8N2O/c1-3-4-7-5(8)6-2/h3-4H,1H2,2H3,(H,6,8)
InChIKeyFFLCYHNPTIOCKX-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.58
Rot. Bonds1

About 1-methyl-3-prop-2-enylideneurea

1-methyl-3-prop-2-enylideneurea (PubChem CID 91455060) has the molecular formula C5H8N2O and a molecular weight of 112.13 g/mol. Its IUPAC name is 1-methyl-3-prop-2-enylideneurea.

Molecular Properties

Compound Name1-methyl-3-prop-2-enylideneurea
PubChem CID91455060
Molecular FormulaC5H8N2O
Molecular Weight112.13 g/mol
Exact Mass112.06
IUPAC Name1-methyl-3-prop-2-enylideneurea
SMILESC=CC=NC(=O)NC
InChIInChI=1S/C5H8N2O/c1-3-4-7-5(8)6-2/h3-4H,1H2,2H3,(H,6,8)
InChIKeyFFLCYHNPTIOCKX-UHFFFAOYSA-N
XLogP0.58
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enylidenecarbamic acid
CID 175459397
1-methyl-3-(methylcarbamoylimino)urea
CID 54078359
2,2-dimethyl-N-[(Z)-1-[(Z)-prop-2-enylideneamino]prop-1-enyl]propanamide
CID 142236858
N-methylbut-3-enamide
CID 13113546
1,3-dimethylurea;prop-1-ene
CID 160798014
methanol;bis(N-methylprop-2-enamide)
CID 175170531
N-[5-(prop-2-enylideneamino)octa-1,3,5,7-tetraen-4-yl]prop-2-en-1-imine
CID 175480907
1-ethenyl-3-ethylideneurea
CID 140971164
ethane;N'-ethenyl-N-prop-2-enylideneethanimidamide
CID 144981959
(2R)-2-amino-N-methylbut-3-enamide
CID 90248655
butane;N-prop-1-en-2-ylprop-2-en-1-imine
CID 144787234
but-1-ene;N-methylprop-2-enamide
CID 159446883

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-prop-2-enylideneurea?
The IUPAC name of 1-methyl-3-prop-2-enylideneurea (CID 91455060) is 1-methyl-3-prop-2-enylideneurea.
What is the SMILES notation for 1-methyl-3-prop-2-enylideneurea?
The canonical SMILES for 1-methyl-3-prop-2-enylideneurea is C=CC=NC(=O)NC.
What is the InChIKey of 1-methyl-3-prop-2-enylideneurea?
The InChIKey is FFLCYHNPTIOCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2O/c1-3-4-7-5(8)6-2/h3-4H,1H2,2H3,(H,6,8).
What are the key properties of 1-methyl-3-prop-2-enylideneurea?
1-methyl-3-prop-2-enylideneurea has a molecular weight of 112.13 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-2-enylideneurea is sourced from PubChem (CID 91455060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).