1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea

C22H16N6O2 — CID 11101346

IUPAC1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
SMILESN#Cc1cccc(NC(=O)Nc2cccc(NC(=O)Nc3cccc(C#N)c3)c2)c1
InChIInChI=1S/C22H16N6O2/c23-13-15-4-1-6-17(10-15)25-21(29)27-19-8-3-9-20(12-19)28-22(30)26-18-7-2-5-16(11-18)14-24/h1-12H,(H2,25,27,29)(H2,26,28,30)
InChIKeyQPWBAXGCHBBZMY-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.72
Rot. Bonds4

About 1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea

1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea (PubChem CID 11101346) has the molecular formula C22H16N6O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
PubChem CID11101346
Molecular FormulaC22H16N6O2
Molecular Weight396.41 g/mol
Exact Mass396.13
IUPAC Name1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
SMILESN#Cc1cccc(NC(=O)Nc2cccc(NC(=O)Nc3cccc(C#N)c3)c2)c1
InChIInChI=1S/C22H16N6O2/c23-13-15-4-1-6-17(10-15)25-21(29)27-19-8-3-9-20(12-19)28-22(30)26-18-7-2-5-16(11-18)14-24/h1-12H,(H2,25,27,29)(H2,26,28,30)
InChIKeyQPWBAXGCHBBZMY-UHFFFAOYSA-N
XLogP4.72
TPSA129.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
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1-(2-chloroethyl)-3-(3-cyanophenyl)urea
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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea (CID 11101346) is 1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea is N#Cc1cccc(NC(=O)Nc2cccc(NC(=O)Nc3cccc(C#N)c3)c2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea?
The InChIKey is QPWBAXGCHBBZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2/c23-13-15-4-1-6-17(10-15)25-21(29)27-19-8-3-9-20(12-19)28-22(30)26-18-7-2-5-16(11-18)14-24/h1-12H,(H2,25,27,29)(H2,26,28,30).
What are the key properties of 1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea?
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea has a molecular weight of 396.41 g/mol, XLogP of 4.72, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea is sourced from PubChem (CID 11101346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).