1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea

C25H16N8O2 — CID 166823023

IUPAC1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(C#N)c(C#N)c2)cc1NC(=O)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C25H16N8O2/c1-15-2-5-22(32-24(34)30-20-6-3-16(11-26)18(8-20)13-28)10-23(15)33-25(35)31-21-7-4-17(12-27)19(9-21)14-29/h2-10H,1H3,(H2,30,32,34)(H2,31,33,35)
InChIKeyMKBVXHZLGOQCEX-UHFFFAOYSA-N
MW460.46 g/mol
LogP4.77
Rot. Bonds4

About 1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea

1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea (PubChem CID 166823023) has the molecular formula C25H16N8O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea.

Molecular Properties

Compound Name1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea
PubChem CID166823023
Molecular FormulaC25H16N8O2
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Name1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(C#N)c(C#N)c2)cc1NC(=O)Nc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C25H16N8O2/c1-15-2-5-22(32-24(34)30-20-6-3-16(11-26)18(8-20)13-28)10-23(15)33-25(35)31-21-7-4-17(12-27)19(9-21)14-29/h2-10H,1H3,(H2,30,32,34)(H2,31,33,35)
InChIKeyMKBVXHZLGOQCEX-UHFFFAOYSA-N
XLogP4.77
TPSA177.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea with MolForge

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Related Compounds

N-(3,4-dicyanophenyl)acetamide
CID 12938829
N-(3-cyano-4-methylphenyl)acetamide
CID 130011949
N-(3,4-dicyanophenyl)-2-methyl-5-sulfanylbenzamide
CID 107794528
5-amino-N-(3,4-dicyanophenyl)-2-methylbenzamide
CID 107786844
4-[(3,4-dicyanophenyl)carbamoylamino]butanoic acid
CID 107792046
N-(3,4-dicyanophenyl)-4-methylthiophene-3-carboxamide
CID 103944405
1-(5-chloro-2-methylphenyl)-3-(2-cyanophenyl)urea
CID 17180173
3-[(3-cyanophenyl)carbamoylamino]-4-methyl-N-phenylbenzamide
CID 141480879
1-amino-3-[4-methyl-3-(methylcarbamoylamino)phenyl]urea
CID 123491202
N-(3,4-dicyanophenyl)-2-methyl-3-(methylamino)propanamide
CID 107790450
(2S)-2-amino-N-(3,4-dicyanophenyl)butanamide
CID 107790511
1-(3,4-dimethylphenyl)-3-(2-methylphenyl)urea
CID 19165586

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea?
The IUPAC name of 1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea (CID 166823023) is 1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea.
What is the SMILES notation for 1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea?
The canonical SMILES for 1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea is Cc1ccc(NC(=O)Nc2ccc(C#N)c(C#N)c2)cc1NC(=O)Nc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea?
The InChIKey is MKBVXHZLGOQCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N8O2/c1-15-2-5-22(32-24(34)30-20-6-3-16(11-26)18(8-20)13-28)10-23(15)33-25(35)31-21-7-4-17(12-27)19(9-21)14-29/h2-10H,1H3,(H2,30,32,34)(H2,31,33,35).
What are the key properties of 1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea?
1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea has a molecular weight of 460.46 g/mol, XLogP of 4.77, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dicyanophenyl)-3-[3-[(3,4-dicyanophenyl)carbamoylamino]-4-methylphenyl]urea is sourced from PubChem (CID 166823023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).