5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine

C16H21N3S — CID 102713684

IUPAC5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine
SMILESCc1cc2c(N3CCSC(C)C3C)ccc(N)c2cn1
InChIInChI=1S/C16H21N3S/c1-10-8-13-14(9-18-10)15(17)4-5-16(13)19-6-7-20-12(3)11(19)2/h4-5,8-9,11-12H,6-7,17H2,1-3H3
InChIKeyXMDZCRZZTUIZBC-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.46
Rot. Bonds1

About 5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine

5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine (PubChem CID 102713684) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine.

Molecular Properties

Compound Name5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine
PubChem CID102713684
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine
SMILESCc1cc2c(N3CCSC(C)C3C)ccc(N)c2cn1
InChIInChI=1S/C16H21N3S/c1-10-8-13-14(9-18-10)15(17)4-5-16(13)19-6-7-20-12(3)11(19)2/h4-5,8-9,11-12H,6-7,17H2,1-3H3
InChIKeyXMDZCRZZTUIZBC-UHFFFAOYSA-N
XLogP3.46
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine 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

5-(2-ethylazepan-1-yl)-3-methylisoquinolin-8-amine
CID 102713614
[1-(8-amino-3-methylisoquinolin-5-yl)azepan-2-yl]methanol
CID 102713697
5-(5-ethyl-2-methylmorpholin-4-yl)-3-methylisoquinolin-8-amine
CID 102713093
3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine
CID 102713352
5-bromo-4-(2,3-dimethylthiomorpholin-4-yl)pyridin-3-amine
CID 103518532
1-(8-amino-3-methylisoquinolin-5-yl)-1,4-diazepan-5-one
CID 102713358
3-methyl-5-[4-(trifluoromethyl)pyrazol-1-yl]isoquinolin-8-amine
CID 102713739
2-[1-(8-amino-3-methylisoquinolin-5-yl)piperidin-3-yl]ethanol
CID 107227039
3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine
CID 103062439
5-N-cyclopentyl-3-methylisoquinoline-5,8-diamine
CID 102712921
2,3-dimethyl-4-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)thiomorpholine
CID 133309259
3-methyl-5-methylsulfanylisoquinolin-8-amine
CID 102714120

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine?
The IUPAC name of 5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine (CID 102713684) is 5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine.
What is the SMILES notation for 5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine?
The canonical SMILES for 5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine is Cc1cc2c(N3CCSC(C)C3C)ccc(N)c2cn1.
What is the InChIKey of 5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine?
The InChIKey is XMDZCRZZTUIZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-10-8-13-14(9-18-10)15(17)4-5-16(13)19-6-7-20-12(3)11(19)2/h4-5,8-9,11-12H,6-7,17H2,1-3H3.
What are the key properties of 5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine?
5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine has a molecular weight of 287.43 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dimethylthiomorpholin-4-yl)-3-methylisoquinolin-8-amine is sourced from PubChem (CID 102713684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).