3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione

C15H20N2O3S2 — CID 46443556

IUPAC3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione
SMILESCOc1ccc(OC)c2c1CN(CN1CCSC1=S)CC2O
InChIInChI=1S/C15H20N2O3S2/c1-19-12-3-4-13(20-2)14-10(12)7-16(8-11(14)18)9-17-5-6-22-15(17)21/h3-4,11,18H,5-9H2,1-2H3
InChIKeyKZAKTTDGSJIUQY-UHFFFAOYSA-N
MW340.47 g/mol
LogP1.84
Rot. Bonds4

About 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione

3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione (PubChem CID 46443556) has the molecular formula C15H20N2O3S2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione.

Molecular Properties

Compound Name3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione
PubChem CID46443556
Molecular FormulaC15H20N2O3S2
Molecular Weight340.47 g/mol
Exact Mass340.09
IUPAC Name3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione
SMILESCOc1ccc(OC)c2c1CN(CN1CCSC1=S)CC2O
InChIInChI=1S/C15H20N2O3S2/c1-19-12-3-4-13(20-2)14-10(12)7-16(8-11(14)18)9-17-5-6-22-15(17)21/h3-4,11,18H,5-9H2,1-2H3
InChIKeyKZAKTTDGSJIUQY-UHFFFAOYSA-N
XLogP1.84
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione?
The IUPAC name of 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione (CID 46443556) is 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione.
What is the SMILES notation for 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione?
The canonical SMILES for 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione is COc1ccc(OC)c2c1CN(CN1CCSC1=S)CC2O.
What is the InChIKey of 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione?
The InChIKey is KZAKTTDGSJIUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S2/c1-19-12-3-4-13(20-2)14-10(12)7-16(8-11(14)18)9-17-5-6-22-15(17)21/h3-4,11,18H,5-9H2,1-2H3.
What are the key properties of 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione?
3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione has a molecular weight of 340.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione is sourced from PubChem (CID 46443556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).