Standard Compound Records

Database Entry: cq_12320

2D-Structure

3D-Structure

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Basic Information

Name:1,3-DIPHENYLUREA
Synonyms:1,3-DIPHENYLUREA;DIPHENYLCARBAMIDE;1,3-diphenylurea
Molecular Weight:212.24718
Formula:C13H12N2O
CAS:
Isomeric SMILES:c1ccc(cc1)NC(=O)Nc2ccccc2
Canonical SMILES:O=C(Nc1ccccc1)Nc2ccccc2
InChI:InChI=1/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)
Experimental Water Solubility:
Predicted Water Solubility:4.98 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.42 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|BSU|
MetaCyc ID:
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N261028,24,111414N_AN_AN_AN_A
2C4281126,27,131313157.5N_AN_AN_A
3N271028,25,121514N_AN_AN_AN_A
4O135281616N_AN_AN_AN_A
5C424926,20,2111113.54N_AN_AN_A
6C320824,16,7771.535N_AN_AN_A
7C316720,14,3331.39N_AN_AN_A
8C314616,17,1111.435N_AN_AN_A
9C317714,21,4431.39N_AN_AN_A
10C321824,17,8871.535N_AN_AN_A
11C425927,22,23121149.5N_AN_AN_A
12C322825,18,99733.3N_AN_AN_A
13C318722,15,55322.5N_AN_AN_A
14C315618,19,22128.0N_AN_AN_A
15C319715,23,66322.5N_AN_AN_A
16C323825,19,1010733.3N_AN_AN_A
17H11426N_AN_A6.0N_AN_AN_A
18H12427N_AN_A6.0N_AN_AN_A
19H7320N_AN_A1.785N_AN_AN_A
20H3216N_AN_A1.49N_AN_AN_A
21H1114N_AN_A1.465N_AN_AN_A
22H4217N_AN_A1.49N_AN_AN_A
23H8321N_AN_A1.785N_AN_AN_A
24H9322N_AN_A1.6N_AN_AN_A
25H5218N_AN_A1.6N_AN_AN_A
26H2115N_AN_A1.6N_AN_AN_A
27H6219N_AN_A1.6N_AN_AN_A
28H10323N_AN_A1.6N_AN_AN_A

Mass Spectra related

C12N14 Mass data:212.094963018
C13N14 Mass data:225.138575909
C12N15 Mass data:214.089032804
C13N15 Mass data:227.132645695

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: