4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide

C14H13IN2O2S2 — CID 106919999

IUPAC4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)Nc2ccccc2I)ccc1C(N)=S
InChIInChI=1S/C14H13IN2O2S2/c1-9-8-10(6-7-11(9)14(16)20)21(18,19)17-13-5-3-2-4-12(13)15/h2-8,17H,1H3,(H2,16,20)
InChIKeyNLUILLJRUVZCKX-UHFFFAOYSA-N
MW432.31 g/mol
LogP3.03
Rot. Bonds4

About 4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide

4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide (PubChem CID 106919999) has the molecular formula C14H13IN2O2S2 and a molecular weight of 432.31 g/mol. Its IUPAC name is 4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide
PubChem CID106919999
Molecular FormulaC14H13IN2O2S2
Molecular Weight432.31 g/mol
Exact Mass431.95
IUPAC Name4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide
SMILESCc1cc(S(=O)(=O)Nc2ccccc2I)ccc1C(N)=S
InChIInChI=1S/C14H13IN2O2S2/c1-9-8-10(6-7-11(9)14(16)20)21(18,19)17-13-5-3-2-4-12(13)15/h2-8,17H,1H3,(H2,16,20)
InChIKeyNLUILLJRUVZCKX-UHFFFAOYSA-N
XLogP3.03
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 53.03
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

3-[(2-iodophenyl)sulfamoyl]benzenecarbothioamide
CID 28978447
4-cyano-N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 106831745
4-[(1,3-dimethylpyrazol-4-yl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106920416
N-(2-iodophenyl)-3-methylbenzenesulfonamide
CID 47104358
N-(2-iodophenyl)-4-methyl-3-nitrobenzenesulfonamide
CID 563423
2-methyl-4-[(6-oxo-1H-pyridazin-3-yl)sulfamoyl]benzenecarbothioamide
CID 106920403
4-[(5-chloro-2-pyridinyl)sulfamoyl]-2-methylbenzenecarbothioamide
CID 106919996
2-[(4-carbamothioyl-3-methylphenyl)sulfonylamino]propanamide
CID 106920045
3-amino-N-(2-iodophenyl)benzenesulfonamide
CID 43124659
N-(2-iodophenyl)benzenesulfonamide
CID 632219
4-[(2-iodophenyl)sulfamoyl]-N-methylbenzamide
CID 26781170
2-methyl-4-(3-methylpentan-3-ylsulfamoyl)benzenecarbothioamide
CID 106329096

Frequently Asked Questions

What is the IUPAC name of 4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The IUPAC name of 4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide (CID 106919999) is 4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide is Cc1cc(S(=O)(=O)Nc2ccccc2I)ccc1C(N)=S.
What is the InChIKey of 4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide?
The InChIKey is NLUILLJRUVZCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O2S2/c1-9-8-10(6-7-11(9)14(16)20)21(18,19)17-13-5-3-2-4-12(13)15/h2-8,17H,1H3,(H2,16,20).
What are the key properties of 4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide?
4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide has a molecular weight of 432.31 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-iodophenyl)sulfamoyl]-2-methylbenzenecarbothioamide is sourced from PubChem (CID 106919999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).