1-cyano-1-methyl-3-(2-methylphenyl)urea

C10H11N3O — CID 14143275

IUPAC1-cyano-1-methyl-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)N(C)C#N
InChIInChI=1S/C10H11N3O/c1-8-5-3-4-6-9(8)12-10(14)13(2)7-11/h3-6H,1-2H3,(H,12,14)
InChIKeyIHMDCCPFNZZBBJ-UHFFFAOYSA-N
MW189.22 g/mol
LogP1.94
Rot. Bonds1

About 1-cyano-1-methyl-3-(2-methylphenyl)urea

1-cyano-1-methyl-3-(2-methylphenyl)urea (PubChem CID 14143275) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is 1-cyano-1-methyl-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-cyano-1-methyl-3-(2-methylphenyl)urea
PubChem CID14143275
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name1-cyano-1-methyl-3-(2-methylphenyl)urea
SMILESCc1ccccc1NC(=O)N(C)C#N
InChIInChI=1S/C10H11N3O/c1-8-5-3-4-6-9(8)12-10(14)13(2)7-11/h3-6H,1-2H3,(H,12,14)
InChIKeyIHMDCCPFNZZBBJ-UHFFFAOYSA-N
XLogP1.94
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

N-(2-methylphenyl)-N-[(2-methylphenyl)carbamoyl]acetamide
CID 4278277
2-cyano-2-methyl-N-(2-methylphenyl)propanamide
CID 60778630
N-[(2-methylphenyl)carbamothioyl]acetamide
CID 2791906
1-cyclohexyl-1-methyl-3-(2-methylphenyl)urea
CID 5051501
(2-methylphenyl)urea;phosphane
CID 175888509
N-(2-methylphenyl)-2-oxopropanamide
CID 82125210
3-(dimethylamino)-N-(2-methylphenyl)propanamide
CID 89469008
2-[(2-methylphenyl)carbamoyl-propylamino]acetic acid
CID 61195729
2-[(2-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 61194418
1-cyano-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 78994720
2-(2-methylanilino)prop-2-enoic acid
CID 67584217
3-[2-(dimethylcarbamoylamino)-3-methylphenyl]-1,1-dimethylurea
CID 67750256

Frequently Asked Questions

What is the IUPAC name of 1-cyano-1-methyl-3-(2-methylphenyl)urea?
The IUPAC name of 1-cyano-1-methyl-3-(2-methylphenyl)urea (CID 14143275) is 1-cyano-1-methyl-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-cyano-1-methyl-3-(2-methylphenyl)urea?
The canonical SMILES for 1-cyano-1-methyl-3-(2-methylphenyl)urea is Cc1ccccc1NC(=O)N(C)C#N.
What is the InChIKey of 1-cyano-1-methyl-3-(2-methylphenyl)urea?
The InChIKey is IHMDCCPFNZZBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O/c1-8-5-3-4-6-9(8)12-10(14)13(2)7-11/h3-6H,1-2H3,(H,12,14).
What are the key properties of 1-cyano-1-methyl-3-(2-methylphenyl)urea?
1-cyano-1-methyl-3-(2-methylphenyl)urea has a molecular weight of 189.22 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-methyl-3-(2-methylphenyl)urea is sourced from PubChem (CID 14143275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).