1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea

C12H16N4O — CID 3024662

IUPAC1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea
SMILESCN(C)N(CCC#N)C(=O)Nc1ccccc1
InChIInChI=1S/C12H16N4O/c1-15(2)16(10-6-9-13)12(17)14-11-7-4-3-5-8-11/h3-5,7-8H,6,10H2,1-2H3,(H,14,17)
InChIKeyKLNDIUJPKPABHZ-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.91
Rot. Bonds4

About 1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea

1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea (PubChem CID 3024662) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea
PubChem CID3024662
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea
SMILESCN(C)N(CCC#N)C(=O)Nc1ccccc1
InChIInChI=1S/C12H16N4O/c1-15(2)16(10-6-9-13)12(17)14-11-7-4-3-5-8-11/h3-5,7-8H,6,10H2,1-2H3,(H,14,17)
InChIKeyKLNDIUJPKPABHZ-UHFFFAOYSA-N
XLogP1.91
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea?
The IUPAC name of 1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea (CID 3024662) is 1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea?
The canonical SMILES for 1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea is CN(C)N(CCC#N)C(=O)Nc1ccccc1.
What is the InChIKey of 1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea?
The InChIKey is KLNDIUJPKPABHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-15(2)16(10-6-9-13)12(17)14-11-7-4-3-5-8-11/h3-5,7-8H,6,10H2,1-2H3,(H,14,17).
What are the key properties of 1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea?
1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea has a molecular weight of 232.29 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-(dimethylamino)-3-phenylurea is sourced from PubChem (CID 3024662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).