1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea

C22H20Br2N4O2 — CID 139171111

IUPAC1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
SMILESCc1cc(NC(=O)Nc2cccc(NC(=O)Nc3ccc(Br)c(C)c3)c2)ccc1Br
InChIInChI=1S/C22H20Br2N4O2/c1-13-10-17(6-8-19(13)23)27-21(29)25-15-4-3-5-16(12-15)26-22(30)28-18-7-9-20(24)14(2)11-18/h3-12H,1-2H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyFHGYBWUZPLVPFY-UHFFFAOYSA-N
MW532.24 g/mol
LogP7.12
Rot. Bonds4

About 1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea

1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea (PubChem CID 139171111) has the molecular formula C22H20Br2N4O2 and a molecular weight of 532.24 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
PubChem CID139171111
Molecular FormulaC22H20Br2N4O2
Molecular Weight532.24 g/mol
Exact Mass530.00
IUPAC Name1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea
SMILESCc1cc(NC(=O)Nc2cccc(NC(=O)Nc3ccc(Br)c(C)c3)c2)ccc1Br
InChIInChI=1S/C22H20Br2N4O2/c1-13-10-17(6-8-19(13)23)27-21(29)25-15-4-3-5-16(12-15)26-22(30)28-18-7-9-20(24)14(2)11-18/h3-12H,1-2H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyFHGYBWUZPLVPFY-UHFFFAOYSA-N
XLogP7.12
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.24
LogP ≤ 57.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-3-methylphenyl)-3-(2,6-difluorophenyl)urea
CID 108992661
1-[3-(1-aminoethyl)phenyl]-3-(4-bromo-3-methylphenyl)urea
CID 61340907
1-(4-bromo-3-methylphenyl)-3-(4-propan-2-ylphenyl)urea
CID 108991650
1-(4-bromo-3-methylphenyl)-3-(3,5-dimethoxyphenyl)urea
CID 108869555
2-[(4-bromo-3-methylphenyl)carbamoylamino]benzoic acid
CID 63548637
1-(3,4-dimethylphenyl)-3-(3-methylphenyl)urea
CID 2985670
N-(4-bromo-3-methylphenyl)-N'-(2,6-dimethylphenyl)oxamide
CID 108532418
1-(4-bromo-3-methylphenyl)-3-cyclopropylurea
CID 47127436
N'-(4-bromo-3-methylphenyl)-N-(3-fluorophenyl)propanediamide
CID 108956592
1-(4-bromo-3-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 110372026
N-(4-bromo-3-methylphenyl)-2,6-dichlorobenzamide
CID 3367172
N'-(4-bromo-3-methylphenyl)-2,2-dimethyl-N-phenylpropanediamide
CID 108967197

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea (CID 139171111) is 1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea is Cc1cc(NC(=O)Nc2cccc(NC(=O)Nc3ccc(Br)c(C)c3)c2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea?
The InChIKey is FHGYBWUZPLVPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Br2N4O2/c1-13-10-17(6-8-19(13)23)27-21(29)25-15-4-3-5-16(12-15)26-22(30)28-18-7-9-20(24)14(2)11-18/h3-12H,1-2H3,(H2,25,27,29)(H2,26,28,30).
What are the key properties of 1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea?
1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea has a molecular weight of 532.24 g/mol, XLogP of 7.12, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-3-[3-[(4-bromo-3-methylphenyl)carbamoylamino]phenyl]urea is sourced from PubChem (CID 139171111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).