1-(2-cyanoethyl)-3-propan-2-ylurea

C7H13N3O — CID 60971212

IUPAC1-(2-cyanoethyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCC#N
InChIInChI=1S/C7H13N3O/c1-6(2)10-7(11)9-5-3-4-8/h6H,3,5H2,1-2H3,(H2,9,10,11)
InChIKeyAPWOKDIDDARMEF-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.61
Rot. Bonds3

About 1-(2-cyanoethyl)-3-propan-2-ylurea

1-(2-cyanoethyl)-3-propan-2-ylurea (PubChem CID 60971212) has the molecular formula C7H13N3O and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-propan-2-ylurea
PubChem CID60971212
Molecular FormulaC7H13N3O
Molecular Weight155.20 g/mol
Exact Mass155.11
IUPAC Name1-(2-cyanoethyl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCC#N
InChIInChI=1S/C7H13N3O/c1-6(2)10-7(11)9-5-3-4-8/h6H,3,5H2,1-2H3,(H2,9,10,11)
InChIKeyAPWOKDIDDARMEF-UHFFFAOYSA-N
XLogP0.61
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.61
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-acetamido-3-(2-cyanoethyl)urea
CID 130643239
1-(2-cyanoethyl)-3-ethylurea
CID 60971056
1-(2-aminoethyl)-3-propan-2-ylurea
CID 13030915
1-(2-cyanoethyl)-3-methoxyurea
CID 130650869
(2S)-N-(2-cyanoethyl)-2-(methylamino)propanamide
CID 94522697
2-amino-N-(2-cyanoethyl)-4-methylpentanamide
CID 43364126
1-[2-(carbamoylamino)ethyl]-3-propan-2-ylurea
CID 116657505
[2-(2-cyanoethylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8915387
N-(2-cyanoethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide
CID 87926982
1-(1-cyanopropan-2-yl)-3-propan-2-ylurea
CID 62092806
1-(4-hydroxybutyl)-3-propan-2-ylurea
CID 106843864
1-propan-2-yl-3-prop-2-ynylurea
CID 14344955

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-propan-2-ylurea?
The IUPAC name of 1-(2-cyanoethyl)-3-propan-2-ylurea (CID 60971212) is 1-(2-cyanoethyl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-propan-2-ylurea?
The canonical SMILES for 1-(2-cyanoethyl)-3-propan-2-ylurea is CC(C)NC(=O)NCCC#N.
What is the InChIKey of 1-(2-cyanoethyl)-3-propan-2-ylurea?
The InChIKey is APWOKDIDDARMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13N3O/c1-6(2)10-7(11)9-5-3-4-8/h6H,3,5H2,1-2H3,(H2,9,10,11).
What are the key properties of 1-(2-cyanoethyl)-3-propan-2-ylurea?
1-(2-cyanoethyl)-3-propan-2-ylurea has a molecular weight of 155.20 g/mol, XLogP of 0.61, 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-propan-2-ylurea is sourced from PubChem (CID 60971212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).