2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine

C12H19N3S — CID 166120393

IUPAC2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCNSCCN1CCc2cc(N)ccc2C1
InChIInChI=1S/C12H19N3S/c1-14-16-7-6-15-5-4-10-8-12(13)3-2-11(10)9-15/h2-3,8,14H,4-7,9,13H2,1H3
InChIKeyUNBMCHLOJYDTRN-UHFFFAOYSA-N
MW237.37 g/mol
LogP1.49
Rot. Bonds4

About 2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine

2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine (PubChem CID 166120393) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine.

Molecular Properties

Compound Name2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine
PubChem CID166120393
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine
SMILESCNSCCN1CCc2cc(N)ccc2C1
InChIInChI=1S/C12H19N3S/c1-14-16-7-6-15-5-4-10-8-12(13)3-2-11(10)9-15/h2-3,8,14H,4-7,9,13H2,1H3
InChIKeyUNBMCHLOJYDTRN-UHFFFAOYSA-N
XLogP1.49
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine with MolForge

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Related Compounds

2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinolin-6-amine
CID 58289803
2-[3-(4-methoxyphenyl)propyl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 82581602
tert-butyl N-[4-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)butyl]carbamate
CID 82581606
N-methyl-2-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 142067783
3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoic acid
CID 82581927
2-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 39358153
propan-2-yl 3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 54197305
3-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-sulfonic acid;hydrochloride
CID 141108484
2-(6-chloro-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82279824
6-methyl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 89043863
2-benzyl-3,4-dihydro-1H-isoquinolin-7-amine;hydrochloride
CID 23298431
2-[(4-fluoro-2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-7-amine
CID 114346238

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine?
The IUPAC name of 2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine (CID 166120393) is 2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine.
What is the SMILES notation for 2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine?
The canonical SMILES for 2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine is CNSCCN1CCc2cc(N)ccc2C1.
What is the InChIKey of 2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine?
The InChIKey is UNBMCHLOJYDTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3S/c1-14-16-7-6-15-5-4-10-8-12(13)3-2-11(10)9-15/h2-3,8,14H,4-7,9,13H2,1H3.
What are the key properties of 2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine?
2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine has a molecular weight of 237.37 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylaminosulfanyl)ethyl]-3,4-dihydro-1H-isoquinolin-6-amine is sourced from PubChem (CID 166120393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).