2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide

C11H12N4O2S2 — CID 63563743

IUPAC2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1CS(=O)(=O)Nc1ncc[nH]1
InChIInChI=1S/C11H12N4O2S2/c12-10(18)9-4-2-1-3-8(9)7-19(16,17)15-11-13-5-6-14-11/h1-6H,7H2,(H2,12,18)(H2,13,14,15)
InChIKeySIYSDWSLLPIBFA-UHFFFAOYSA-N
MW296.38 g/mol
LogP0.99
Rot. Bonds5

About 2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide

2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide (PubChem CID 63563743) has the molecular formula C11H12N4O2S2 and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide.

Molecular Properties

Compound Name2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide
PubChem CID63563743
Molecular FormulaC11H12N4O2S2
Molecular Weight296.38 g/mol
Exact Mass296.04
IUPAC Name2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide
SMILESNC(=S)c1ccccc1CS(=O)(=O)Nc1ncc[nH]1
InChIInChI=1S/C11H12N4O2S2/c12-10(18)9-4-2-1-3-8(9)7-19(16,17)15-11-13-5-6-14-11/h1-6H,7H2,(H2,12,18)(H2,13,14,15)
InChIKeySIYSDWSLLPIBFA-UHFFFAOYSA-N
XLogP0.99
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 ≤ 50.99
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

Abt-866
CID 9838192
Ethanesulfonamide, N-[3-(1H-imidazol-4-ylmethyl)-2-methylphenyl]-
CID 9903797
N-1,2,3,4-tetrahydronaphthalen-1-yl-1H-imidazole-4-sulfonamide
CID 3241700
N-benzyl-1H-imidazole-4-sulfonamide
CID 3242365
2-[3-(1H-imidazol-5-yl)propyl]-1-(2-phenylethylsulfonyl)guanidine
CID 44481217
N-[(4-fluorophenyl)methyl]-5-(1H-imidazol-5-yl)pentane-1-sulfonamide
CID 18314036
3-benzyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 160154455
4-(1,2,3,4-tetrahydroisoquinolin-2-ylsulphonyl)-1H-imidazole
CID 19805609
1-(4-fluorophenyl)-N-(1H-imidazol-2-yl)methanesulfonamide
CID 55214129
2-Fluoro-5-(2-imidazol-1-ylethylsulfamoyl)benzenecarbothioamide
CID 63288516
2-fluoro-5-(1H-imidazol-2-ylsulfamoyl)benzenecarbothioamide
CID 63563744
3-(aminomethyl)-4-fluoro-N-(1H-imidazol-2-yl)benzenesulfonamide
CID 63565436

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide?
The IUPAC name of 2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide (CID 63563743) is 2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide.
What is the SMILES notation for 2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide?
The canonical SMILES for 2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide is NC(=S)c1ccccc1CS(=O)(=O)Nc1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide?
The InChIKey is SIYSDWSLLPIBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S2/c12-10(18)9-4-2-1-3-8(9)7-19(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-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide?
2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide has a molecular weight of 296.38 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-ylsulfamoylmethyl)benzenecarbothioamide is sourced from PubChem (CID 63563743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).