1,3-dimethyl-1-(prop-2-enyliminomethyl)urea

C7H13N3O — CID 11286591

IUPAC1,3-dimethyl-1-(prop-2-enyliminomethyl)urea
SMILESC=CC/N=C/N(C)C(=O)NC
InChIInChI=1S/C7H13N3O/c1-4-5-9-6-10(3)7(11)8-2/h4,6H,1,5H2,2-3H3,(H,8,11)/b9-6+
InChIKeyQMFKFTHNEIKDSM-RMKNXTFCSA-N
MW155.20 g/mol
LogP0.47
Rot. Bonds3

About 1,3-dimethyl-1-(prop-2-enyliminomethyl)urea

1,3-dimethyl-1-(prop-2-enyliminomethyl)urea (PubChem CID 11286591) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 1,3-dimethyl-1-(prop-2-enyliminomethyl)urea.

Molecular Properties

Compound Name1,3-dimethyl-1-(prop-2-enyliminomethyl)urea
PubChem CID11286591
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name1,3-dimethyl-1-(prop-2-enyliminomethyl)urea
SMILESC=CC/N=C/N(C)C(=O)NC
InChIInChI=1S/C7H13N3O/c1-4-5-9-6-10(3)7(11)8-2/h4,6H,1,5H2,2-3H3,(H,8,11)/b9-6+
InChIKeyQMFKFTHNEIKDSM-RMKNXTFCSA-N
XLogP0.47
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-(prop-2-enyliminomethyl)urea?
The IUPAC name of 1,3-dimethyl-1-(prop-2-enyliminomethyl)urea (CID 11286591) is 1,3-dimethyl-1-(prop-2-enyliminomethyl)urea.
What is the SMILES notation for 1,3-dimethyl-1-(prop-2-enyliminomethyl)urea?
The canonical SMILES for 1,3-dimethyl-1-(prop-2-enyliminomethyl)urea is C=CC/N=C/N(C)C(=O)NC.
What is the InChIKey of 1,3-dimethyl-1-(prop-2-enyliminomethyl)urea?
The InChIKey is QMFKFTHNEIKDSM-RMKNXTFCSA-N. The full InChI is InChI=1S/C7H13N3O/c1-4-5-9-6-10(3)7(11)8-2/h4,6H,1,5H2,2-3H3,(H,8,11)/b9-6+.
What are the key properties of 1,3-dimethyl-1-(prop-2-enyliminomethyl)urea?
1,3-dimethyl-1-(prop-2-enyliminomethyl)urea has a molecular weight of 155.20 g/mol, XLogP of 0.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-(prop-2-enyliminomethyl)urea is sourced from PubChem (CID 11286591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).