2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide

C12H13N3O2S2 — CID 104773629

IUPAC2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide
SMILESCc1ccc(S(=O)(=O)NCC(N)=S)c2cccnc12
InChIInChI=1S/C12H13N3O2S2/c1-8-4-5-10(9-3-2-6-14-12(8)9)19(16,17)15-7-11(13)18/h2-6,15H,7H2,1H3,(H2,13,18)
InChIKeyYMSWGVXLEJWIHL-UHFFFAOYSA-N
MW295.39 g/mol
LogP1.11
Rot. Bonds4

About 2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide

2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide (PubChem CID 104773629) has the molecular formula C12H13N3O2S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide
PubChem CID104773629
Molecular FormulaC12H13N3O2S2
Molecular Weight295.39 g/mol
Exact Mass295.04
IUPAC Name2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide
SMILESCc1ccc(S(=O)(=O)NCC(N)=S)c2cccnc12
InChIInChI=1S/C12H13N3O2S2/c1-8-4-5-10(9-3-2-6-14-12(8)9)19(16,17)15-7-11(13)18/h2-6,15H,7H2,1H3,(H2,13,18)
InChIKeyYMSWGVXLEJWIHL-UHFFFAOYSA-N
XLogP1.11
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 51.11
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

8-methyl-N-[3-[(8-methylquinolin-5-yl)sulfonylamino]propyl]quinoline-5-sulfonamide
CID 55559982
2-[(8-methylquinolin-5-yl)sulfonylamino]-N-propan-2-ylacetamide
CID 134002702
N-(2-amino-2-methylpropyl)-8-methylquinoline-5-sulfonamide;hydrochloride
CID 84591258
3-[(8-methylquinolin-5-yl)sulfonylamino]propanimidamide
CID 104774314
2-[(8-methylquinolin-5-yl)sulfonylamino]oxyacetamide
CID 113451704
N-(2-amino-3-methylbutyl)-8-methylquinoline-5-sulfonamide;hydrochloride
CID 84591254
8-methyl-N-(2-pyridin-2-ylethyl)quinoline-5-sulfonamide
CID 134034355
N-[(3,4-dimethoxyphenyl)methyl]-8-methylquinoline-5-sulfonamide
CID 134034376
1-[(8-methylquinolin-5-yl)sulfonylamino]cyclopropane-1-carboxylic acid
CID 115578255
N-(1H-imidazol-5-ylmethyl)-8-methylquinoline-5-sulfonamide
CID 104774039
N-(3-aminocyclobutyl)-8-methylquinoline-5-sulfonamide
CID 104774049
(2R)-2-[(8-methylquinolin-5-yl)sulfonylamino]butanoic acid
CID 103862690

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide?
The IUPAC name of 2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide (CID 104773629) is 2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide.
What is the SMILES notation for 2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide?
The canonical SMILES for 2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide is Cc1ccc(S(=O)(=O)NCC(N)=S)c2cccnc12.
What is the InChIKey of 2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide?
The InChIKey is YMSWGVXLEJWIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S2/c1-8-4-5-10(9-3-2-6-14-12(8)9)19(16,17)15-7-11(13)18/h2-6,15H,7H2,1H3,(H2,13,18).
What are the key properties of 2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide?
2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide has a molecular weight of 295.39 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methylquinolin-5-yl)sulfonylamino]ethanethioamide is sourced from PubChem (CID 104773629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).