2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide

C11H12N4O2S2 — CID 79195804

IUPAC2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1
InChIInChI=1S/C11H12N4O2S2/c12-10(18)7-8-1-3-9(4-2-8)19(16,17)15-11-13-5-6-14-11/h1-6H,7H2,(H2,12,18)(H2,13,14,15)
InChIKeyIFOLXSTWHOIBNK-UHFFFAOYSA-N
MW296.38 g/mol
LogP1.04
Rot. Bonds5

About 2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide

2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide (PubChem CID 79195804) has the molecular formula C11H12N4O2S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide.

Molecular Properties

Compound Name2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide
PubChem CID79195804
Molecular FormulaC11H12N4O2S2
Molecular Weight296.38 g/mol
Exact Mass296.04
IUPAC Name2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide
SMILESNC(=S)Cc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1
InChIInChI=1S/C11H12N4O2S2/c12-10(18)7-8-1-3-9(4-2-8)19(16,17)15-11-13-5-6-14-11/h1-6H,7H2,(H2,12,18)(H2,13,14,15)
InChIKeyIFOLXSTWHOIBNK-UHFFFAOYSA-N
XLogP1.04
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-imidazol-2-yl)-4-iodobenzenesulfonamide
CID 63564855
2-[4-[(4-fluorophenyl)sulfonylamino]phenyl]ethanethioamide
CID 62306143
2-[4-(pyrimidin-5-ylsulfamoyl)phenyl]ethanethioamide
CID 107588798
2-[4-[(3-methyl-2-pyridinyl)sulfamoyl]phenyl]ethanethioamide
CID 79186142
2-[4-[(4-iodophenyl)sulfamoyl]phenyl]ethanethioamide
CID 79185293
4-butan-2-yl-N-(1H-imidazol-2-yl)benzenesulfonamide
CID 55212177
3-amino-N-(1H-imidazol-2-yl)-4-methylbenzenesulfonamide
CID 63562930
2-[4-[(1-methylpyrazol-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 79185565
2-[4-[(3-iodophenyl)sulfamoyl]phenyl]ethanethioamide
CID 79185295
2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 63563743
2-chloro-5-(1H-imidazol-2-ylsulfamoyl)benzoic acid
CID 55212179
2-(4-methylsulfonylphenyl)ethanethioamide
CID 83969581

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide?
The IUPAC name of 2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide (CID 79195804) is 2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide.
What is the SMILES notation for 2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide?
The canonical SMILES for 2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide is NC(=S)Cc1ccc(S(=O)(=O)Nc2ncc[nH]2)cc1.
What is the InChIKey of 2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide?
The InChIKey is IFOLXSTWHOIBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S2/c12-10(18)7-8-1-3-9(4-2-8)19(16,17)15-11-13-5-6-14-11/h1-6H,7H2,(H2,12,18)(H2,13,14,15).
What are the key properties of 2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide?
2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide has a molecular weight of 296.38 g/mol, XLogP of 1.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazol-2-ylsulfamoyl)phenyl]ethanethioamide is sourced from PubChem (CID 79195804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).