3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea

C15H12ClN3O — CID 62983110

IUPAC3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(Cl)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C15H12ClN3O/c1-19(14-8-2-11(10-17)3-9-14)15(20)18-13-6-4-12(16)5-7-13/h2-9H,1H3,(H,18,20)
InChIKeyOPVYILSUWCTFFX-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.88
Rot. Bonds2

About 3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea

3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea (PubChem CID 62983110) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea
PubChem CID62983110
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(Cl)cc1)c1ccc(C#N)cc1
InChIInChI=1S/C15H12ClN3O/c1-19(14-8-2-11(10-17)3-9-14)15(20)18-13-6-4-12(16)5-7-13/h2-9H,1H3,(H,18,20)
InChIKeyOPVYILSUWCTFFX-UHFFFAOYSA-N
XLogP3.88
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-aminophenyl)-3-(4-cyanophenyl)-1-methylurea
CID 28894609
3-(4-chlorophenyl)-1-(4-hydroxyphenyl)-1-methylurea
CID 28740219
3-(2-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea
CID 62981730
N-(4-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969023
4-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049994
3,5-dichloro-N-(4-cyanophenyl)-N-methylbenzamide
CID 62981026
2,5-dichloro-N-(4-cyanophenyl)-N-methylbenzamide
CID 62982925
N-(4-chlorophenyl)-2-[(4-chlorophenyl)-[(4-cyanophenyl)methyl]hydrazinylidene]acetamide
CID 71151908
2-[4-[acetyl(methyl)amino]phenyl]-N-(4-cyanophenyl)acetamide
CID 110674996
1-(4-chlorophenyl)-N-(4-cyanophenyl)cyclopropane-1-carboxamide
CID 26289781
3-N-(4-chlorophenyl)-1-N-(4-cyanophenyl)benzene-1,3-dicarboxamide
CID 109057551
3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 62983203

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea?
The IUPAC name of 3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea (CID 62983110) is 3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea?
The canonical SMILES for 3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea is CN(C(=O)Nc1ccc(Cl)cc1)c1ccc(C#N)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea?
The InChIKey is OPVYILSUWCTFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c1-19(14-8-2-11(10-17)3-9-14)15(20)18-13-6-4-12(16)5-7-13/h2-9H,1H3,(H,18,20).
What are the key properties of 3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea?
3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea has a molecular weight of 285.73 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea is sourced from PubChem (CID 62983110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).