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'}

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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).