1-(2-cyanoethyl)-3-ethylurea

C6H11N3O — CID 60971056

IUPAC1-(2-cyanoethyl)-3-ethylurea
SMILESCCNC(=O)NCCC#N
InChIInChI=1S/C6H11N3O/c1-2-8-6(10)9-5-3-4-7/h2-3,5H2,1H3,(H2,8,9,10)
InChIKeyGCTAXGBVTHGEPQ-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.22
Rot. Bonds3

About 1-(2-cyanoethyl)-3-ethylurea

1-(2-cyanoethyl)-3-ethylurea (PubChem CID 60971056) has the molecular formula C6H11N3O and a molecular weight of 141.17 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-ethylurea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-ethylurea
PubChem CID60971056
Molecular FormulaC6H11N3O
Molecular Weight141.17 g/mol
Exact Mass141.09
IUPAC Name1-(2-cyanoethyl)-3-ethylurea
SMILESCCNC(=O)NCCC#N
InChIInChI=1S/C6H11N3O/c1-2-8-6(10)9-5-3-4-7/h2-3,5H2,1H3,(H2,8,9,10)
InChIKeyGCTAXGBVTHGEPQ-UHFFFAOYSA-N
XLogP0.22
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyanoethyl)-3-methoxyurea
CID 130650869
1-acetamido-3-(2-cyanoethyl)urea
CID 130643239
1-(2-cyanoethyl)-3-propan-2-ylurea
CID 60971212
1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea
CID 58790343
1,3-diethylurea;ethane
CID 142885504
N-(2-cyanoethyl)butanamide
CID 14899794
1-ethyl-3-[5-(ethylcarbamoylamino)pentyl]urea
CID 131888361
2-amino-N-(2-cyanoethyl)-4-methylpentanamide
CID 43364126
1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108902041
1-(cyanomethyl)-3-pentylurea
CID 108864748
N-(2-cyanoethyl)-2-methoxyacetamide
CID 60668880
1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate
CID 175591595

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-ethylurea?
The IUPAC name of 1-(2-cyanoethyl)-3-ethylurea (CID 60971056) is 1-(2-cyanoethyl)-3-ethylurea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-ethylurea?
The canonical SMILES for 1-(2-cyanoethyl)-3-ethylurea is CCNC(=O)NCCC#N.
What is the InChIKey of 1-(2-cyanoethyl)-3-ethylurea?
The InChIKey is GCTAXGBVTHGEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O/c1-2-8-6(10)9-5-3-4-7/h2-3,5H2,1H3,(H2,8,9,10).
What are the key properties of 1-(2-cyanoethyl)-3-ethylurea?
1-(2-cyanoethyl)-3-ethylurea has a molecular weight of 141.17 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-ethylurea is sourced from PubChem (CID 60971056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).