2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide

C14H13IN2O2S2 — CID 28978442

IUPAC2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1CS(=O)(=O)Nc1ccccc1I
InChIInChI=1S/C14H13IN2O2S2/c15-12-7-3-4-8-13(12)17-21(18,19)9-10-5-1-2-6-11(10)14(16)20/h1-8,17H,9H2,(H2,16,20)
InChIKeyKFJKGDUYAOMLLW-UHFFFAOYSA-N
MW432.31 g/mol
LogP2.87
Rot. Bonds5

About 2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide

2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide (PubChem CID 28978442) has the molecular formula C14H13IN2O2S2 and a molecular weight of 432.31 g/mol. Its IUPAC name is 2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide
PubChem CID28978442
Molecular FormulaC14H13IN2O2S2
Molecular Weight432.31 g/mol
Exact Mass431.95
IUPAC Name2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide
SMILESNC(=S)c1ccccc1CS(=O)(=O)Nc1ccccc1I
InChIInChI=1S/C14H13IN2O2S2/c15-12-7-3-4-8-13(12)17-21(18,19)9-10-5-1-2-6-11(10)14(16)20/h1-8,17H,9H2,(H2,16,20)
InChIKeyKFJKGDUYAOMLLW-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
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-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 63563743
2-[(2-carbamothioylphenyl)methylsulfonylamino]acetamide
CID 28518424
2-[(1-methylpyrazol-3-yl)sulfamoylmethyl]benzenecarbothioamide
CID 60808191
2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfamoylmethyl]benzenecarbothioamide
CID 43547743
2-[(2-carbamothioylphenyl)methylsulfonylamino]-N-methylacetamide
CID 43310613
2-(dicyclopropylmethylsulfamoylmethyl)benzenecarbothioamide
CID 61480569
2-[(5-methyl-1,3-thiazol-2-yl)sulfamoylmethyl]benzenecarbothioamide
CID 29294145
N-(2-iodophenyl)ethanesulfonamide
CID 6468386
2-[(2-methyl-3-methylsulfanylpropyl)sulfamoylmethyl]benzenecarbothioamide
CID 63960014
4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919999
2-(oxolan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 80714277
3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide
CID 28978447

Frequently Asked Questions

What is the IUPAC name of 2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide?
The IUPAC name of 2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide (CID 28978442) is 2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide.
What is the SMILES notation for 2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide?
The canonical SMILES for 2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide is NC(=S)c1ccccc1CS(=O)(=O)Nc1ccccc1I.
What is the InChIKey of 2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide?
The InChIKey is KFJKGDUYAOMLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O2S2/c15-12-7-3-4-8-13(12)17-21(18,19)9-10-5-1-2-6-11(10)14(16)20/h1-8,17H,9H2,(H2,16,20).
What are the key properties of 2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide?
2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide has a molecular weight of 432.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-iodophenyl)sulfamoylmethyl]benzenecarbothioamide is sourced from PubChem (CID 28978442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).