2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide

C12H12N2OS — CID 82151328

IUPAC2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide
SMILESCc1ccc2c(=O)n(CC(N)=S)ccc2c1
InChIInChI=1S/C12H12N2OS/c1-8-2-3-10-9(6-8)4-5-14(12(10)15)7-11(13)16/h2-6H,7H2,1H3,(H2,13,16)
InChIKeyORQRFKJZFBSCLT-UHFFFAOYSA-N
MW232.31 g/mol
LogP1.60
Rot. Bonds2

About 2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide

2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide (PubChem CID 82151328) has the molecular formula C12H12N2OS and a molecular weight of 232.31 g/mol. Its IUPAC name is 2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide.

Molecular Properties

Compound Name2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide
PubChem CID82151328
Molecular FormulaC12H12N2OS
Molecular Weight232.31 g/mol
Exact Mass232.07
IUPAC Name2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide
SMILESCc1ccc2c(=O)n(CC(N)=S)ccc2c1
InChIInChI=1S/C12H12N2OS/c1-8-2-3-10-9(6-8)4-5-14(12(10)15)7-11(13)16/h2-6H,7H2,1H3,(H2,13,16)
InChIKeyORQRFKJZFBSCLT-UHFFFAOYSA-N
XLogP1.60
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminobutyl)-6-methylisoquinolin-1-one
CID 82063079
3-(6-methyl-1-oxoisoquinolin-2-yl)propanenitrile
CID 82143580
2-[(2R)-1-hydroxypropan-2-yl]-6-methylisoquinolin-1-one
CID 141188836
3-(6-methoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide
CID 82151790
2-(2-amino-2-oxoethyl)-6-methyl-1-oxoisoquinoline-3-carboxylic acid
CID 82366688
3-(6-ethoxy-1-oxoisoquinolin-2-yl)-2-methylpropanethioamide
CID 82151791
2,6-dimethyl-1-oxoisoquinoline-3-carboxamide
CID 173096612
2-(3-methoxy-2-oxo-1-pyridinyl)ethanethioamide
CID 82151240
2-(6-bromo-1-oxoisoquinolin-2-yl)acetamide;2-(6-bromo-1-oxoisoquinolin-2-yl)acetonitrile
CID 160650106
2-methyl-3-(1-oxo-6-propoxyisoquinolin-2-yl)propanethioamide
CID 82151792
2-[1-oxo-6-(trifluoromethyl)isoquinolin-2-yl]acetic acid
CID 82063004
2,9-dimethylnaphtho[1,2-b]phenanthrene;3,10-dimethylnaphtho[1,2-b]phenanthrene
CID 164992833

Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide?
The IUPAC name of 2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide (CID 82151328) is 2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide.
What is the SMILES notation for 2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide?
The canonical SMILES for 2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide is Cc1ccc2c(=O)n(CC(N)=S)ccc2c1.
What is the InChIKey of 2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide?
The InChIKey is ORQRFKJZFBSCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2OS/c1-8-2-3-10-9(6-8)4-5-14(12(10)15)7-11(13)16/h2-6H,7H2,1H3,(H2,13,16).
What are the key properties of 2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide?
2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide has a molecular weight of 232.31 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1-oxoisoquinolin-2-yl)ethanethioamide is sourced from PubChem (CID 82151328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).