1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea

C27H23Br2FN4O2S2 — CID 171778264

IUPAC1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(N(Cc2ccc(F)cc2)C(=S)N(Cc2ccncc2)Cc2ccc(Br)c(Br)c2)cc1
InChIInChI=1S/C27H23Br2FN4O2S2/c28-25-10-3-21(15-26(25)29)17-33(16-20-11-13-32-14-12-20)27(37)34(18-19-1-4-22(30)5-2-19)23-6-8-24(9-7-23)38(31,35)36/h1-15H,16-18H2,(H2,31,35,36)
InChIKeyXCGLETOTGFIPIS-UHFFFAOYSA-N
MW678.45 g/mol
LogP6.39
Rot. Bonds8

About 1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea

1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 171778264) has the molecular formula C27H23Br2FN4O2S2 and a molecular weight of 678.45 g/mol. Its IUPAC name is 1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID171778264
Molecular FormulaC27H23Br2FN4O2S2
Molecular Weight678.45 g/mol
Exact Mass675.96
IUPAC Name1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(N(Cc2ccc(F)cc2)C(=S)N(Cc2ccncc2)Cc2ccc(Br)c(Br)c2)cc1
InChIInChI=1S/C27H23Br2FN4O2S2/c28-25-10-3-21(15-26(25)29)17-33(16-20-11-13-32-14-12-20)27(37)34(18-19-1-4-22(30)5-2-19)23-6-8-24(9-7-23)38(31,35)36/h1-15H,16-18H2,(H2,31,35,36)
InChIKeyXCGLETOTGFIPIS-UHFFFAOYSA-N
XLogP6.39
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.45
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2,5-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
CID 171778407
1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
CID 171778445
1-[(2-bromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
CID 171778396
1-[(2-methylphenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
CID 171778275
4-fluorobenzenesulfonamide;hydroiodide
CID 175106101
1-[4-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778417
pyridin-4-yl(pyridin-4-ylmethyl)carbamic acid
CID 66997302
2-bromo-5-fluoro-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 78816281
1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea
CID 19678434
4-amino-3-[methyl(pyridin-4-ylmethyl)amino]benzenesulfonamide
CID 82907539
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
3-amino-4-bromo-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
CID 61114914

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea (CID 171778264) is 1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(N(Cc2ccc(F)cc2)C(=S)N(Cc2ccncc2)Cc2ccc(Br)c(Br)c2)cc1.
What is the InChIKey of 1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is XCGLETOTGFIPIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23Br2FN4O2S2/c28-25-10-3-21(15-26(25)29)17-33(16-20-11-13-32-14-12-20)27(37)34(18-19-1-4-22(30)5-2-19)23-6-8-24(9-7-23)38(31,35)36/h1-15H,16-18H2,(H2,31,35,36).
What are the key properties of 1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea?
1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 678.45 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 171778264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).