1-acetamido-3-(2-cyanoethyl)urea

C6H10N4O2 — CID 130643239

IUPAC1-acetamido-3-(2-cyanoethyl)urea
SMILESCC(=O)NNC(=O)NCCC#N
InChIInChI=1S/C6H10N4O2/c1-5(11)9-10-6(12)8-4-2-3-7/h2,4H2,1H3,(H,9,11)(H2,8,10,12)
InChIKeyONNMSSBJKXXVTG-UHFFFAOYSA-N
MW170.17 g/mol
LogP-0.75
Rot. Bonds2

About 1-acetamido-3-(2-cyanoethyl)urea

1-acetamido-3-(2-cyanoethyl)urea (PubChem CID 130643239) has the molecular formula C6H10N4O2 and a molecular weight of 170.17 g/mol. Its IUPAC name is 1-acetamido-3-(2-cyanoethyl)urea.

Molecular Properties

Compound Name1-acetamido-3-(2-cyanoethyl)urea
PubChem CID130643239
Molecular FormulaC6H10N4O2
Molecular Weight170.17 g/mol
Exact Mass170.08
IUPAC Name1-acetamido-3-(2-cyanoethyl)urea
SMILESCC(=O)NNC(=O)NCCC#N
InChIInChI=1S/C6H10N4O2/c1-5(11)9-10-6(12)8-4-2-3-7/h2,4H2,1H3,(H,9,11)(H2,8,10,12)
InChIKeyONNMSSBJKXXVTG-UHFFFAOYSA-N
XLogP-0.75
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyanoethyl)-3-propan-2-ylurea
CID 60971212
1-(2-cyanoethyl)-3-ethylurea
CID 60971056
1-(2-cyanoethyl)-3-methoxyurea
CID 130650869
1-(2-cyanoethyl)-3-(4,4-dimethylpent-2-ynyl)urea
CID 58790343
N-(2-cyanoethyl)butanamide
CID 14899794
2-amino-N-(2-cyanoethyl)-4-methylpentanamide
CID 43364126
N-(2-cyanoethyl)-2-methoxyacetamide
CID 60668880
(2S)-N-(2-cyanoethyl)-2-(methylamino)propanamide
CID 94522697
N-(2-cyanoethyl)-1-methylcyclohexane-1-carboxamide
CID 106827286
1-[2-(2-bromophenyl)ethyl]-3-(2-cyanoethyl)urea
CID 108900661
2-(azetidin-3-ylidene)-N-(2-cyanoethyl)propanamide
CID 116674760
1-(2-cyanoethyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108902041

Frequently Asked Questions

What is the IUPAC name of 1-acetamido-3-(2-cyanoethyl)urea?
The IUPAC name of 1-acetamido-3-(2-cyanoethyl)urea (CID 130643239) is 1-acetamido-3-(2-cyanoethyl)urea.
What is the SMILES notation for 1-acetamido-3-(2-cyanoethyl)urea?
The canonical SMILES for 1-acetamido-3-(2-cyanoethyl)urea is CC(=O)NNC(=O)NCCC#N.
What is the InChIKey of 1-acetamido-3-(2-cyanoethyl)urea?
The InChIKey is ONNMSSBJKXXVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N4O2/c1-5(11)9-10-6(12)8-4-2-3-7/h2,4H2,1H3,(H,9,11)(H2,8,10,12).
What are the key properties of 1-acetamido-3-(2-cyanoethyl)urea?
1-acetamido-3-(2-cyanoethyl)urea has a molecular weight of 170.17 g/mol, XLogP of -0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetamido-3-(2-cyanoethyl)urea is sourced from PubChem (CID 130643239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).