1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione

C12H15NS — CID 88885145

IUPAC1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione
SMILESCC(=S)C1Cc2ccccc2CN1C
InChIInChI=1S/C12H15NS/c1-9(14)12-7-10-5-3-4-6-11(10)8-13(12)2/h3-6,12H,7-8H2,1-2H3
InChIKeyJSSWFLLLBALTAK-UHFFFAOYSA-N
MW205.33 g/mol
LogP2.43
Rot. Bonds1

About 1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione

1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione (PubChem CID 88885145) has the molecular formula C12H15NS and a molecular weight of 205.33 g/mol. Its IUPAC name is 1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione.

Molecular Properties

Compound Name1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione
PubChem CID88885145
Molecular FormulaC12H15NS
Molecular Weight205.33 g/mol
Exact Mass205.09
IUPAC Name1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione
SMILESCC(=S)C1Cc2ccccc2CN1C
InChIInChI=1S/C12H15NS/c1-9(14)12-7-10-5-3-4-6-11(10)8-13(12)2/h3-6,12H,7-8H2,1-2H3
InChIKeyJSSWFLLLBALTAK-UHFFFAOYSA-N
XLogP2.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione with MolForge

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Launch Full Analysis

Related Compounds

(3R)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 59118666
methoxymethane;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91129001
N,N-dimethylmethanamine;methyl 2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 91526196
(3S)-2,3-dimethyl-3,4-dihydro-1H-isoquinoline
CID 14548165
2-methyl-N-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 58142666
2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 169430279
3-ethyl-2-methyl-3,4-dihydro-1H-isoquinoline
CID 22891660
[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen
CID 177039068
1-[[(3S)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 97205018
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 177193029
(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)methanethiol
CID 20699474

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione?
The IUPAC name of 1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione (CID 88885145) is 1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione.
What is the SMILES notation for 1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione?
The canonical SMILES for 1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione is CC(=S)C1Cc2ccccc2CN1C.
What is the InChIKey of 1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione?
The InChIKey is JSSWFLLLBALTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NS/c1-9(14)12-7-10-5-3-4-6-11(10)8-13(12)2/h3-6,12H,7-8H2,1-2H3.
What are the key properties of 1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione?
1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione has a molecular weight of 205.33 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,4-dihydro-1H-isoquinolin-3-yl)ethanethione is sourced from PubChem (CID 88885145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).