1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea

C17H14N4O — CID 58283045

IUPAC1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea
SMILES[C-]#[N+]c1cccc(N(C)C(=O)N(C)c2cccc(C#N)c2)c1
InChIInChI=1S/C17H14N4O/c1-19-14-7-5-9-16(11-14)21(3)17(22)20(2)15-8-4-6-13(10-15)12-18/h4-11H,2-3H3
InChIKeyQSORROATSDZZQM-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.80
Rot. Bonds2

About 1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea

1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea (PubChem CID 58283045) has the molecular formula C17H14N4O and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea
PubChem CID58283045
Molecular FormulaC17H14N4O
Molecular Weight290.33 g/mol
Exact Mass290.12
IUPAC Name1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea
SMILES[C-]#[N+]c1cccc(N(C)C(=O)N(C)c2cccc(C#N)c2)c1
InChIInChI=1S/C17H14N4O/c1-19-14-7-5-9-16(11-14)21(3)17(22)20(2)15-8-4-6-13(10-15)12-18/h4-11H,2-3H3
InChIKeyQSORROATSDZZQM-UHFFFAOYSA-N
XLogP3.80
TPSA51.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-isocyanobenzonitrile
CID 91199216
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2-amino-4-bromo-N-(3-cyanophenyl)-N-methylbenzamide
CID 79723280
3-[(3-cyanophenyl)-methylcarbamoyl]benzoic acid
CID 62981166
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CID 65156211
3-chloro-N-(3-cyanophenyl)-N,2-dimethylbenzamide
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CID 107872715

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea?
The IUPAC name of 1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea (CID 58283045) is 1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea?
The canonical SMILES for 1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea is [C-]#[N+]c1cccc(N(C)C(=O)N(C)c2cccc(C#N)c2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea?
The InChIKey is QSORROATSDZZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O/c1-19-14-7-5-9-16(11-14)21(3)17(22)20(2)15-8-4-6-13(10-15)12-18/h4-11H,2-3H3.
What are the key properties of 1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea?
1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea has a molecular weight of 290.33 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-(3-isocyanophenyl)-1,3-dimethylurea is sourced from PubChem (CID 58283045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).