1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea

C13H12IN3O2S2 — CID 122199224

IUPAC1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1
InChIInChI=1S/C13H12IN3O2S2/c14-9-2-1-3-11(8-9)17-13(20)16-10-4-6-12(7-5-10)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)
InChIKeyJXJJQOHWSVYHLS-UHFFFAOYSA-N
MW433.30 g/mol
LogP2.75
Rot. Bonds3

About 1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea

1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea (PubChem CID 122199224) has the molecular formula C13H12IN3O2S2 and a molecular weight of 433.30 g/mol. Its IUPAC name is 1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea
PubChem CID122199224
Molecular FormulaC13H12IN3O2S2
Molecular Weight433.30 g/mol
Exact Mass432.94
IUPAC Name1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea
SMILESNS(=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1
InChIInChI=1S/C13H12IN3O2S2/c14-9-2-1-3-11(8-9)17-13(20)16-10-4-6-12(7-5-10)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)
InChIKeyJXJJQOHWSVYHLS-UHFFFAOYSA-N
XLogP2.75
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Slc-0111
CID 310360
3-(3-Phenyl-ureido)-benzenesulfonamide
CID 2812287
4-[(Anilinocarbonyl)amino]benzenesulfonamide
CID 306924
1-Phenyl-3-[4-(phenylsulfamoyl)phenyl]thiourea
CID 3421033
Urea, 1-phenyl-2-thio-3-(p-tolylsulfonyl)-
CID 726363
4-Iodosulfanilanilide
CID 247908
1-(4-Fluorophenyl)-3-(4-sulfamoylphenyl)thiourea
CID 730546
4-{[(Pentafluorophenyl)carbamoyl]amino}benzenesulfonamide
CID 11245996
1-(4-Iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 87523231
1-(4-Aminophenyl)-3-(4-sulfamoylphenyl)urea
CID 43468983
1-(2,6-Difluorophenyl)-3-(4-sulfamoylphenyl)urea
CID 56836511
N-(Benzenesulfonyl)-N'-phenylcarbamimidothioic acid
CID 726366

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea?
The IUPAC name of 1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea (CID 122199224) is 1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea.
What is the SMILES notation for 1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea?
The canonical SMILES for 1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea is NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1.
What is the InChIKey of 1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea?
The InChIKey is JXJJQOHWSVYHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O2S2/c14-9-2-1-3-11(8-9)17-13(20)16-10-4-6-12(7-5-10)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20).
What are the key properties of 1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea?
1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea has a molecular weight of 433.30 g/mol, XLogP of 2.75, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodophenyl)-3-(4-sulfamoylphenyl)thiourea is sourced from PubChem (CID 122199224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).