3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide

C13H11IN2O2S2 — CID 28978447

IUPAC3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)Nc2ccccc2I)c1
InChIInChI=1S/C13H11IN2O2S2/c14-11-6-1-2-7-12(11)16-20(17,18)10-5-3-4-9(8-10)13(15)19/h1-8,16H,(H2,15,19)
InChIKeyVVQZRXSXROLNJK-UHFFFAOYSA-N
MW418.28 g/mol
LogP2.73
Rot. Bonds4

About 3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide

3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide (PubChem CID 28978447) has the molecular formula C13H11IN2O2S2 and a molecular weight of 418.28 g/mol. Its IUPAC name is 3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide
PubChem CID28978447
Molecular FormulaC13H11IN2O2S2
Molecular Weight418.28 g/mol
Exact Mass417.93
IUPAC Name3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide
SMILESNC(=S)c1cccc(S(=O)(=O)Nc2ccccc2I)c1
InChIInChI=1S/C13H11IN2O2S2/c14-11-6-1-2-7-12(11)16-20(17,18)10-5-3-4-9(8-10)13(15)19/h1-8,16H,(H2,15,19)
InChIKeyVVQZRXSXROLNJK-UHFFFAOYSA-N
XLogP2.73
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 52.73
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

methyl 3-[(2-iodophenyl)sulfamoyl]benzoate
CID 31699712
3-amino-N-(2-iodophenyl)benzenesulfonamide
CID 43124659
4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919999
N-(2-iodophenyl)benzenesulfonamide
CID 632219
N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 47104358
3-[(2-bromo-4-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 29287537
3-cyano-N-(2-iodophenyl)benzenesulfonamide
CID 7938667
3-[(3-bromo-4-fluorophenyl)sulfamoyl]benzenecarbothioamide
CID 104779115
3-(cyclopentylsulfamoyl)benzenecarbothioamide
CID 24690582
3-(cycloheptylsulfamoyl)benzenecarbothioamide
CID 43346188
3-[(3-bromo-5-methylphenyl)sulfamoyl]benzenecarbothioamide
CID 107583693
4-[(3-bromophenyl)sulfonylamino]-3-chlorobenzenecarbothioamide
CID 107808707

Frequently Asked Questions

What is the IUPAC name of 3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide?
The IUPAC name of 3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide (CID 28978447) is 3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide.
What is the SMILES notation for 3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide?
The canonical SMILES for 3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide is NC(=S)c1cccc(S(=O)(=O)Nc2ccccc2I)c1.
What is the InChIKey of 3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide?
The InChIKey is VVQZRXSXROLNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11IN2O2S2/c14-11-6-1-2-7-12(11)16-20(17,18)10-5-3-4-9(8-10)13(15)19/h1-8,16H,(H2,15,19).
What are the key properties of 3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide?
3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide has a molecular weight of 418.28 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide is sourced from PubChem (CID 28978447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).