(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone

C15H20N2OS — CID 114523257

IUPAC(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone
SMILESCC1(C(=O)N2CCc3cccc(N)c3C2)CCCS1
InChIInChI=1S/C15H20N2OS/c1-15(7-3-9-19-15)14(18)17-8-6-11-4-2-5-13(16)12(11)10-17/h2,4-5H,3,6-10,16H2,1H3
InChIKeyFFIVVPZSCRDLBX-UHFFFAOYSA-N
MW276.40 g/mol
LogP2.44
Rot. Bonds1

About (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone (PubChem CID 114523257) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone.

Molecular Properties

Compound Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone
PubChem CID114523257
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone
SMILESCC1(C(=O)N2CCc3cccc(N)c3C2)CCCS1
InChIInChI=1S/C15H20N2OS/c1-15(7-3-9-19-15)14(18)17-8-6-11-4-2-5-13(16)12(11)10-17/h2,4-5H,3,6-10,16H2,1H3
InChIKeyFFIVVPZSCRDLBX-UHFFFAOYSA-N
XLogP2.44
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,2-dimethylcyclopentyl)methanone
CID 107181080
1-(2-methylthiolane-2-carbonyl)piperidin-4-one
CID 81451371
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
[4-(3-aminophenyl)piperazin-1-yl]-(2-methylthiolan-2-yl)methanone
CID 81456150
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-4-ylmethanone
CID 114522694
(1-aminocyclopentyl)-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 119327937
(7-amino-3,4-dihydro-2H-quinolin-1-yl)-(2-methylthiolan-2-yl)methanone
CID 81456783
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-4-methylthiophen-2-yl)methanone
CID 114522957
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-hydroxyphenyl)methanone
CID 114523200
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 114524003
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone
CID 114523302

Frequently Asked Questions

What is the IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone?
The IUPAC name of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone (CID 114523257) is (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone.
What is the SMILES notation for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone?
The canonical SMILES for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone is CC1(C(=O)N2CCc3cccc(N)c3C2)CCCS1.
What is the InChIKey of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone?
The InChIKey is FFIVVPZSCRDLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-15(7-3-9-19-15)14(18)17-8-6-11-4-2-5-13(16)12(11)10-17/h2,4-5H,3,6-10,16H2,1H3.
What are the key properties of (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone?
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone has a molecular weight of 276.40 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methylthiolan-2-yl)methanone is sourced from PubChem (CID 114523257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).