2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide

C13H21N3O3S — CID 81116334

IUPAC2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide
SMILESNC(=S)CNC(=O)C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C13H21N3O3S/c14-10(20)7-15-11(17)12(18)16-6-5-13(19)4-2-1-3-9(13)8-16/h9,19H,1-8H2,(H2,14,20)(H,15,17)
InChIKeyHSKMNPFNEIXEOM-UHFFFAOYSA-N
MW299.40 g/mol
LogP-0.46
Rot. Bonds2

About 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide

2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide (PubChem CID 81116334) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide
PubChem CID81116334
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide
SMILESNC(=S)CNC(=O)C(=O)N1CCC2(O)CCCCC2C1
InChIInChI=1S/C13H21N3O3S/c14-10(20)7-15-11(17)12(18)16-6-5-13(19)4-2-1-3-9(13)8-16/h9,19H,1-8H2,(H2,14,20)(H,15,17)
InChIKeyHSKMNPFNEIXEOM-UHFFFAOYSA-N
XLogP-0.46
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81097566
N-[2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxoethyl]-2-aminoacetamide
CID 81103155
(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-cyclobutylmethanone
CID 81096994
N-(2-amino-2-sulfanylideneethyl)-2-[2-(hydroxymethyl)piperidin-1-yl]-2-oxoacetamide
CID 61407405
5-[[2-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoacetyl]amino]pyridine-3-carboxamide
CID 166022646
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)pentane-1,4-dione
CID 81103621
3-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)propanethioamide
CID 81097003
(2R)-1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-aminobutan-1-one
CID 81104086
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide
CID 154801013
[1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]urea
CID 81096502
4a-hydroxy-N,N-dimethyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxamide
CID 81103991
N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethylpiperazin-1-yl)-2-oxoacetamide
CID 55218156

Frequently Asked Questions

What is the IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide?
The IUPAC name of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide (CID 81116334) is 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide.
What is the SMILES notation for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide?
The canonical SMILES for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide is NC(=S)CNC(=O)C(=O)N1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide?
The InChIKey is HSKMNPFNEIXEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c14-10(20)7-15-11(17)12(18)16-6-5-13(19)4-2-1-3-9(13)8-16/h9,19H,1-8H2,(H2,14,20)(H,15,17).
What are the key properties of 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide?
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide has a molecular weight of 299.40 g/mol, XLogP of -0.46, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-N-(2-amino-2-sulfanylideneethyl)-2-oxoacetamide is sourced from PubChem (CID 81116334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).