2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide

C14H13IN2O2S2 — CID 79185295

IUPAC2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)Nc2cccc(I)c2)cc1
InChIInChI=1S/C14H13IN2O2S2/c15-11-2-1-3-12(9-11)17-21(18,19)13-6-4-10(5-7-13)8-14(16)20/h1-7,9,17H,8H2,(H2,16,20)
InChIKeyGWXUYEJBCUOTDW-UHFFFAOYSA-N
MW432.31 g/mol
LogP2.92
Rot. Bonds5

About 2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide

2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide (PubChem CID 79185295) has the molecular formula C14H13IN2O2S2 and a molecular weight of 432.31 g/mol. Its IUPAC name is 2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide
PubChem CID79185295
Molecular FormulaC14H13IN2O2S2
Molecular Weight432.31 g/mol
Exact Mass431.95
IUPAC Name2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)Nc2cccc(I)c2)cc1
InChIInChI=1S/C14H13IN2O2S2/c15-11-2-1-3-12(9-11)17-21(18,19)13-6-4-10(5-7-13)8-14(16)20/h1-7,9,17H,8H2,(H2,16,20)
InChIKeyGWXUYEJBCUOTDW-UHFFFAOYSA-N
XLogP2.92
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
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

2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide
CID 79185293
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethanethioamide
CID 62306143
2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide
CID 107588798
2-[4-[(3-hydroxyphenyl)sulfamoyl]phenyl]acetic acid
CID 61167886
3-amino-N-(3-iodophenyl)-4-methylbenzenesulfonamide
CID 43124457
3-[(4-methylphenyl)sulfonylamino]benzenecarbothioamide
CID 29047104
N-(3-hydroxyphenyl)-4-iodobenzenesulfonamide
CID 4254070
2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
CID 79185403
2-[4-[(3-chlorophenyl)sulfamoyl]phenyl]acetic acid
CID 43440440
3-[(3-iodophenyl)sulfamoyl]benzoic acid
CID 25335262
5-(aminomethyl)-N-(3-iodophenyl)-1H-pyrrole-3-sulfonamide
CID 114138720
2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide
CID 79186142

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide (CID 79185295) is 2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide is NC(=S)Cc1ccc(S(=O)(=O)Nc2cccc(I)c2)cc1.
What is the InChIKey of 2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide?
The InChIKey is GWXUYEJBCUOTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O2S2/c15-11-2-1-3-12(9-11)17-21(18,19)13-6-4-10(5-7-13)8-14(16)20/h1-7,9,17H,8H2,(H2,16,20).
What are the key properties of 2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide?
2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide has a molecular weight of 432.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide is sourced from PubChem (CID 79185295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).