2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide

C12H13N3O2S2 — CID 81426311

IUPAC2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide
SMILESNC(=S)CS(=O)(=O)NCc1cccc2cccnc12
InChIInChI=1S/C12H13N3O2S2/c13-11(18)8-19(16,17)15-7-10-4-1-3-9-5-2-6-14-12(9)10/h1-6,15H,7-8H2,(H2,13,18)
InChIKeyJBSVZRMWTDDHLA-UHFFFAOYSA-N
MW295.39 g/mol
LogP0.94
Rot. Bonds5

About 2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide

2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide (PubChem CID 81426311) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide.

Molecular Properties

Compound Name2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide
PubChem CID81426311
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide
SMILESNC(=S)CS(=O)(=O)NCc1cccc2cccnc12
InChIInChI=1S/C12H13N3O2S2/c13-11(18)8-19(16,17)15-7-10-4-1-3-9-5-2-6-14-12(9)10/h1-6,15H,7-8H2,(H2,13,18)
InChIKeyJBSVZRMWTDDHLA-UHFFFAOYSA-N
XLogP0.94
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(quinolin-8-ylmethyl)ethanesulfonamide
CID 47470366
N-(quinolin-8-ylmethyl)-1H-pyrazole-5-sulfonamide
CID 102693228
2-(propylamino)-N-(quinolin-8-ylmethyl)ethanesulfonamide
CID 106072915
2-(quinolin-8-ylmethylamino)ethyl carbamate
CID 83209261
2-hydrazinyl-2-oxo-N-(quinolin-8-ylmethyl)acetamide
CID 69377520
N-(quinolin-8-ylmethyl)-1H-imidazole-5-sulfonamide
CID 78996081
4-(quinolin-8-ylmethylamino)pyridine-2-carbothioamide
CID 81426601
6-(quinolin-8-ylmethylamino)pyridine-3-carbothioamide
CID 81426768
bis(N-methyl-1-quinolin-8-ylmethanamine);oxalic acid
CID 121229149
2-(quinolin-8-ylmethylamino)acetic acid
CID 43135065
2-amino-N-(quinolin-8-ylmethyl)propanamide
CID 81427001
N-(quinolin-8-ylmethyl)-2-sulfanylacetamide
CID 81423056

Frequently Asked Questions

What is the IUPAC name of 2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide?
The IUPAC name of 2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide (CID 81426311) is 2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide.
What is the SMILES notation for 2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide?
The canonical SMILES for 2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide is NC(=S)CS(=O)(=O)NCc1cccc2cccnc12.
What is the InChIKey of 2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide?
The InChIKey is JBSVZRMWTDDHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c13-11(18)8-19(16,17)15-7-10-4-1-3-9-5-2-6-14-12(9)10/h1-6,15H,7-8H2,(H2,13,18).
What are the key properties of 2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide?
2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide has a molecular weight of 295.39 g/mol, XLogP of 0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(quinolin-8-ylmethylsulfamoyl)ethanethioamide is sourced from PubChem (CID 81426311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).