4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione

C15H22N2O2S — CID 21445505

IUPAC4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione
SMILESCOc1cc2c(cc1OC)C(CCN(C)C)CNC2=S
InChIInChI=1S/C15H22N2O2S/c1-17(2)6-5-10-9-16-15(20)12-8-14(19-4)13(18-3)7-11(10)12/h7-8,10H,5-6,9H2,1-4H3,(H,16,20)
InChIKeyYCOXHOJHISAUNP-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.02
Rot. Bonds5

About 4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione

4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione (PubChem CID 21445505) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione
PubChem CID21445505
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione
SMILESCOc1cc2c(cc1OC)C(CCN(C)C)CNC2=S
InChIInChI=1S/C15H22N2O2S/c1-17(2)6-5-10-9-16-15(20)12-8-14(19-4)13(18-3)7-11(10)12/h7-8,10H,5-6,9H2,1-4H3,(H,16,20)
InChIKeyYCOXHOJHISAUNP-UHFFFAOYSA-N
XLogP2.02
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione (CID 21445505) is 4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione is COc1cc2c(cc1OC)C(CCN(C)C)CNC2=S.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione?
The InChIKey is YCOXHOJHISAUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c1-17(2)6-5-10-9-16-15(20)12-8-14(19-4)13(18-3)7-11(10)12/h7-8,10H,5-6,9H2,1-4H3,(H,16,20).
What are the key properties of 4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione?
4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione has a molecular weight of 294.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione is sourced from PubChem (CID 21445505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).