2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide

C13H13N5O — CID 90774302

IUPAC2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide
SMILES[H]/N=C(\C#N)C(C#N)NC(=O)Nc1ccccc1CC
InChIInChI=1S/C13H13N5O/c1-2-9-5-3-4-6-11(9)17-13(19)18-12(8-15)10(16)7-14/h3-6,12,16H,2H2,1H3,(H2,17,18,19)/b16-10+
InChIKeyBEDHJHHCKRBLIK-MHWRWJLKSA-N
MW255.28 g/mol
LogP1.81
Rot. Bonds4

About 2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide

2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide (PubChem CID 90774302) has the molecular formula C13H13N5O and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide.

Molecular Properties

Compound Name2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide
PubChem CID90774302
Molecular FormulaC13H13N5O
Molecular Weight255.28 g/mol
Exact Mass255.11
IUPAC Name2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide
SMILES[H]/N=C(\C#N)C(C#N)NC(=O)Nc1ccccc1CC
InChIInChI=1S/C13H13N5O/c1-2-9-5-3-4-6-11(9)17-13(19)18-12(8-15)10(16)7-14/h3-6,12,16H,2H2,1H3,(H2,17,18,19)/b16-10+
InChIKeyBEDHJHHCKRBLIK-MHWRWJLKSA-N
XLogP1.81
TPSA112.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-ethylphenyl)-3-(2-hydroxy-1-phenylethyl)urea
CID 110895839
2-(2-ethylanilino)-2-oxoacetyl chloride
CID 87858291
1-(1-cyclopropylethyl)-3-(2-ethylphenyl)urea
CID 47133266
1-(4-cyanophenyl)-3-(2-ethylphenyl)urea
CID 108991489
N,N'-bis(2-ethylphenyl)propanediamide
CID 3881876
2-[(2-ethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3281721
N-(2-ethylphenyl)-2-methylbutanamide
CID 3140517
1-(2-chlorophenyl)-3-(1-cyanopropyl)urea
CID 61124405
(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid
CID 107145410
4-[(2-ethylphenyl)carbamoylamino]-3-methoxybutanoic acid
CID 103158478
(2S)-2-[(2-ethylphenyl)carbamoylamino]-3-phenylpropanoate
CID 7602326
1-(2-cyanophenyl)-3-pentan-3-ylurea
CID 108888228

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide?
The IUPAC name of 2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide (CID 90774302) is 2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide.
What is the SMILES notation for 2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide?
The canonical SMILES for 2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide is [H]/N=C(\C#N)C(C#N)NC(=O)Nc1ccccc1CC.
What is the InChIKey of 2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide?
The InChIKey is BEDHJHHCKRBLIK-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H13N5O/c1-2-9-5-3-4-6-11(9)17-13(19)18-12(8-15)10(16)7-14/h3-6,12,16H,2H2,1H3,(H2,17,18,19)/b16-10+.
What are the key properties of 2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide?
2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide has a molecular weight of 255.28 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[(2-ethylphenyl)carbamoylamino]ethanimidoyl cyanide is sourced from PubChem (CID 90774302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).