1-(cyanomethyl)-1,3-dimethyl-3-phenylurea

C11H13N3O — CID 102316457

IUPAC1-(cyanomethyl)-1,3-dimethyl-3-phenylurea
SMILESCN(CC#N)C(=O)N(C)c1ccccc1
InChIInChI=1S/C11H13N3O/c1-13(9-8-12)11(15)14(2)10-6-4-3-5-7-10/h3-7H,9H2,1-2H3
InChIKeySWEYNNNFKHKOLE-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.70
Rot. Bonds2

About 1-(cyanomethyl)-1,3-dimethyl-3-phenylurea

1-(cyanomethyl)-1,3-dimethyl-3-phenylurea (PubChem CID 102316457) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-(cyanomethyl)-1,3-dimethyl-3-phenylurea.

Molecular Properties

Compound Name1-(cyanomethyl)-1,3-dimethyl-3-phenylurea
PubChem CID102316457
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name1-(cyanomethyl)-1,3-dimethyl-3-phenylurea
SMILESCN(CC#N)C(=O)N(C)c1ccccc1
InChIInChI=1S/C11H13N3O/c1-13(9-8-12)11(15)14(2)10-6-4-3-5-7-10/h3-7H,9H2,1-2H3
InChIKeySWEYNNNFKHKOLE-UHFFFAOYSA-N
XLogP1.70
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-1-phenyl-3-sulfanylurea
CID 88793984
N-(cyanomethyl)-N-methyl-2-phenylsulfanylacetamide
CID 78915937
1-[(4-chlorophenyl)methyl]-1,3-dimethyl-3-phenylurea
CID 580681
N-methyl-N-[methyl(phenyl)carbamoyl]acetamide
CID 59917803
1-methyl-1-phenyl-3,3-dipropylurea
CID 20524964
N-(cyanomethyl)-2-methyl-N-phenylpropanamide
CID 82126045
N-(cyanomethyl)-2-methoxy-N-methyl-2-phenylacetamide
CID 60606606
3-[[(3-cyanophenyl)-methylcarbamoyl]-methylamino]propanoic acid
CID 62981867
3-[N-(cyanomethyl)anilino]-2-methylpropanoic acid
CID 82318541
1-benzyl-3-(4-chlorophenyl)-1,3-dimethylurea
CID 102087600
3-[N-(cyanomethyl)anilino]propanoic acid
CID 60839584
N-benzyl-2-[cyanomethyl(methyl)amino]-N-phenylacetamide
CID 60617067

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-1,3-dimethyl-3-phenylurea?
The IUPAC name of 1-(cyanomethyl)-1,3-dimethyl-3-phenylurea (CID 102316457) is 1-(cyanomethyl)-1,3-dimethyl-3-phenylurea.
What is the SMILES notation for 1-(cyanomethyl)-1,3-dimethyl-3-phenylurea?
The canonical SMILES for 1-(cyanomethyl)-1,3-dimethyl-3-phenylurea is CN(CC#N)C(=O)N(C)c1ccccc1.
What is the InChIKey of 1-(cyanomethyl)-1,3-dimethyl-3-phenylurea?
The InChIKey is SWEYNNNFKHKOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-13(9-8-12)11(15)14(2)10-6-4-3-5-7-10/h3-7H,9H2,1-2H3.
What are the key properties of 1-(cyanomethyl)-1,3-dimethyl-3-phenylurea?
1-(cyanomethyl)-1,3-dimethyl-3-phenylurea has a molecular weight of 203.24 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-1,3-dimethyl-3-phenylurea is sourced from PubChem (CID 102316457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).