3-(cyanomethyl)-1-ethyl-1-methylurea

C6H11N3O — CID 79160219

IUPAC3-(cyanomethyl)-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NCC#N
InChIInChI=1S/C6H11N3O/c1-3-9(2)6(10)8-5-4-7/h3,5H2,1-2H3,(H,8,10)
InChIKeyGJVPGMYNPRPAJB-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.17
Rot. Bonds2

About 3-(cyanomethyl)-1-ethyl-1-methylurea

3-(cyanomethyl)-1-ethyl-1-methylurea (PubChem CID 79160219) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 3-(cyanomethyl)-1-ethyl-1-methylurea.

Molecular Properties

Compound Name3-(cyanomethyl)-1-ethyl-1-methylurea
PubChem CID79160219
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name3-(cyanomethyl)-1-ethyl-1-methylurea
SMILESCCN(C)C(=O)NCC#N
InChIInChI=1S/C6H11N3O/c1-3-9(2)6(10)8-5-4-7/h3,5H2,1-2H3,(H,8,10)
InChIKeyGJVPGMYNPRPAJB-UHFFFAOYSA-N
XLogP0.17
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(cyanomethyl)-1-methylurea
CID 108864807
1,3-diethyl-1-methylurea;molecular hydrogen
CID 142235492
2-(cyanomethylamino)-N-ethyl-N-methylpropanamide
CID 103108493
1-ethyl-1-methyl-3-prop-2-enylurea
CID 115603850
3-amino-1-ethyl-1-methylurea
CID 43263702
3-(2-amino-2-sulfanylideneethyl)-1-ethyl-1-methylurea
CID 79159558
N-ethyl-3-[[ethyl(methyl)carbamoyl]amino]propanamide
CID 116657785
3-(cyanomethyl)-1-ethyl-1-(2-pyridin-4-ylethyl)urea
CID 108864796
(E)-N-(cyanomethyl)pent-2-enamide
CID 131236211
1-ethyl-1-methyl-3-(2,2,3,3-tetrafluoropropyl)urea
CID 106291111
1-ethyl-3-[(1-ethylcyclopentyl)methyl]-1-methylurea
CID 103767932
3-(3-amino-3-hydroxyiminopropyl)-1-ethyl-1-methylurea
CID 79163045

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-1-ethyl-1-methylurea?
The IUPAC name of 3-(cyanomethyl)-1-ethyl-1-methylurea (CID 79160219) is 3-(cyanomethyl)-1-ethyl-1-methylurea.
What is the SMILES notation for 3-(cyanomethyl)-1-ethyl-1-methylurea?
The canonical SMILES for 3-(cyanomethyl)-1-ethyl-1-methylurea is CCN(C)C(=O)NCC#N.
What is the InChIKey of 3-(cyanomethyl)-1-ethyl-1-methylurea?
The InChIKey is GJVPGMYNPRPAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-3-9(2)6(10)8-5-4-7/h3,5H2,1-2H3,(H,8,10).
What are the key properties of 3-(cyanomethyl)-1-ethyl-1-methylurea?
3-(cyanomethyl)-1-ethyl-1-methylurea has a molecular weight of 141.17 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-1-ethyl-1-methylurea is sourced from PubChem (CID 79160219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).