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

C14H13IN2O2S2 — CID 79185293

IUPAC2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C14H13IN2O2S2/c15-11-3-5-12(6-4-11)17-21(18,19)13-7-1-10(2-8-13)9-14(16)20/h1-8,17H,9H2,(H2,16,20)
InChIKeyUZPSBODWPSMCHO-UHFFFAOYSA-N
MW432.31 g/mol
LogP2.92
Rot. Bonds5

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

2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide (PubChem CID 79185293) has the molecular formula C14H13IN2O2S2 and a molecular weight of 432.31 g/mol. Its IUPAC name is 2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide
PubChem CID79185293
Molecular FormulaC14H13IN2O2S2
Molecular Weight432.31 g/mol
Exact Mass431.95
IUPAC Name2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1
InChIInChI=1S/C14H13IN2O2S2/c15-11-3-5-12(6-4-11)17-21(18,19)13-7-1-10(2-8-13)9-14(16)20/h1-8,17H,9H2,(H2,16,20)
InChIKeyUZPSBODWPSMCHO-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-fluorophenyl)sulfonylamino]phenyl]ethanethioamide
CID 62306143
2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide
CID 79185295
2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide
CID 107588798
4-ethyl-N-(4-iodophenyl)benzenesulfonamide
CID 1305687
4-(3-aminopropyl)-N-(4-iodophenyl)benzenesulfonamide
CID 106029613
2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide
CID 79195804
N-(4-bromophenyl)-4-iodobenzenesulfonamide
CID 990484
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581
2-[4-(benzylsulfamoyl)phenyl]ethanethioamide
CID 79185403
3-[[4-(2-amino-2-sulfanylideneethyl)phenyl]sulfonylamino]propanamide
CID 79184838
2-[4-(2-sulfamoylethylsulfamoyl)phenyl]ethanethioamide
CID 79185181
2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 79185565

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide?
The IUPAC name of 2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide (CID 79185293) is 2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide?
The canonical SMILES for 2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide is NC(=S)Cc1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1.
What is the InChIKey of 2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide?
The InChIKey is UZPSBODWPSMCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O2S2/c15-11-3-5-12(6-4-11)17-21(18,19)13-7-1-10(2-8-13)9-14(16)20/h1-8,17H,9H2,(H2,16,20).
What are the key properties of 2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide?
2-[4-[(4-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-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide is sourced from PubChem (CID 79185293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).