3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide

C12H9ClIN3O2S2 — CID 107626085

IUPAC3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1S(=O)(=O)Nc1ccc(Cl)cc1I
InChIInChI=1S/C12H9ClIN3O2S2/c13-7-3-4-9(8(14)6-7)17-21(18,19)10-2-1-5-16-11(10)12(15)20/h1-6,17H,(H2,15,20)
InChIKeyMWFSENPIDNQRRE-UHFFFAOYSA-N
MW453.71 g/mol
LogP2.77
Rot. Bonds4

About 3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide

3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 107626085) has the molecular formula C12H9ClIN3O2S2 and a molecular weight of 453.71 g/mol. Its IUPAC name is 3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID107626085
Molecular FormulaC12H9ClIN3O2S2
Molecular Weight453.71 g/mol
Exact Mass452.89
IUPAC Name3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide
SMILESNC(=S)c1ncccc1S(=O)(=O)Nc1ccc(Cl)cc1I
InChIInChI=1S/C12H9ClIN3O2S2/c13-7-3-4-9(8(14)6-7)17-21(18,19)10-2-1-5-16-11(10)12(15)20/h1-6,17H,(H2,15,20)
InChIKeyMWFSENPIDNQRRE-UHFFFAOYSA-N
XLogP2.77
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.71
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-iodophenyl)-2-hydrazinylpyridine-3-sulfonamide
CID 107626569
3-[(2,5-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596322
N-(4-chloro-2-iodophenyl)-2-(ethylamino)pyridine-3-sulfonamide
CID 107630667
3-(phenylsulfamoyl)pyridine-2-carbothioamide
CID 106596278
3-[(4-bromo-2-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596318
3-[(3,4-difluorophenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596336
3-[(2-bromo-4-methylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 106596311
3-[(2-methylsulfanylphenyl)sulfamoyl]pyridine-2-carbothioamide
CID 107642035
N-(4-chloro-2-iodophenyl)-3-(ethylamino)pyridine-2-sulfonamide
CID 107630627
2-(aminomethyl)-N-(4-chloro-2-iodophenyl)benzenesulfonamide
CID 106087423
3-(pyridin-3-ylsulfamoyl)pyridine-2-carbothioamide
CID 106596301
2-(4-chloro-2-iodoanilino)pyridine-3-carbothioamide
CID 107635581

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide (CID 107626085) is 3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide is NC(=S)c1ncccc1S(=O)(=O)Nc1ccc(Cl)cc1I.
What is the InChIKey of 3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is MWFSENPIDNQRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClIN3O2S2/c13-7-3-4-9(8(14)6-7)17-21(18,19)10-2-1-5-16-11(10)12(15)20/h1-6,17H,(H2,15,20).
What are the key properties of 3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide?
3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 453.71 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-iodophenyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 107626085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).