1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea

C20H18Br2N4O2S2 — CID 171778445

IUPAC1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(N(Cc2ccc(Br)cc2Br)C(=S)NCc2ccncc2)cc1
InChIInChI=1S/C20H18Br2N4O2S2/c21-16-2-1-15(19(22)11-16)13-26(17-3-5-18(6-4-17)30(23,27)28)20(29)25-12-14-7-9-24-10-8-14/h1-11H,12-13H2,(H,25,29)(H2,23,27,28)
InChIKeyALDOIYGLGNPTOX-UHFFFAOYSA-N
MW570.33 g/mol
LogP4.34
Rot. Bonds6

About 1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea

1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea (PubChem CID 171778445) has the molecular formula C20H18Br2N4O2S2 and a molecular weight of 570.33 g/mol. Its IUPAC name is 1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
PubChem CID171778445
Molecular FormulaC20H18Br2N4O2S2
Molecular Weight570.33 g/mol
Exact Mass567.92
IUPAC Name1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(N(Cc2ccc(Br)cc2Br)C(=S)NCc2ccncc2)cc1
InChIInChI=1S/C20H18Br2N4O2S2/c21-16-2-1-15(19(22)11-16)13-26(17-3-5-18(6-4-17)30(23,27)28)20(29)25-12-14-7-9-24-10-8-14/h1-11H,12-13H2,(H,25,29)(H2,23,27,28)
InChIKeyALDOIYGLGNPTOX-UHFFFAOYSA-N
XLogP4.34
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.33
LogP ≤ 54.34
H-Bond Donors ≤ 52
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-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
1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 3261165
1-[(3,4-dibromophenyl)methyl]-3-[(4-fluorophenyl)methyl]-1-(pyridin-4-ylmethyl)-3-(4-sulfamoylphenyl)thiourea
CID 171778264
1-(1,3-benzodioxol-5-yl)-3-benzyl-1-(pyridin-4-ylmethyl)thiourea
CID 43000980
N'-(4-bromo-2-methylphenyl)-N-[(4-sulfamoylphenyl)methyl]oxamide
CID 108520368
2-(5-bromo-1-benzofuran-3-yl)-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 18861075
4-[(pyridin-4-ylamino)methyl]benzenesulfonamide
CID 29036567
4-methyl-3-(pyridin-4-ylmethylamino)benzenesulfonamide
CID 43744201
1-benzyl-1-phenyl-3-(4-sulfamoylphenyl)thiourea
CID 19678434
3-(4-bromophenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 3477779

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea (CID 171778445) is 1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(N(Cc2ccc(Br)cc2Br)C(=S)NCc2ccncc2)cc1.
What is the InChIKey of 1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea?
The InChIKey is ALDOIYGLGNPTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N4O2S2/c21-16-2-1-15(19(22)11-16)13-26(17-3-5-18(6-4-17)30(23,27)28)20(29)25-12-14-7-9-24-10-8-14/h1-11H,12-13H2,(H,25,29)(H2,23,27,28).
What are the key properties of 1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea?
1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea has a molecular weight of 570.33 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dibromophenyl)methyl]-3-(pyridin-4-ylmethyl)-1-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 171778445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).