4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione

C19H30N2O2S — CID 21445571

IUPAC4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione
SMILESCOc1cc2c(cc1OC)C(CCN(C(C)C)C(C)C)CNC2=S
InChIInChI=1S/C19H30N2O2S/c1-12(2)21(13(3)4)8-7-14-11-20-19(24)16-10-18(23-6)17(22-5)9-15(14)16/h9-10,12-14H,7-8,11H2,1-6H3,(H,20,24)
InChIKeyJRNVWFMRVATGCA-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.58
Rot. Bonds7

About 4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione

4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione (PubChem CID 21445571) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione.

Molecular Properties

Compound Name4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione
PubChem CID21445571
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione
SMILESCOc1cc2c(cc1OC)C(CCN(C(C)C)C(C)C)CNC2=S
InChIInChI=1S/C19H30N2O2S/c1-12(2)21(13(3)4)8-7-14-11-20-19(24)16-10-18(23-6)17(22-5)9-15(14)16/h9-10,12-14H,7-8,11H2,1-6H3,(H,20,24)
InChIKeyJRNVWFMRVATGCA-UHFFFAOYSA-N
XLogP3.58
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione with MolForge

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Related Compounds

4-[2-(dimethylamino)ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione
CID 21445505
2-(5,6-dimethoxy-2,3-dihydro-1H-indol-3-yl)-N,N-dimethylethanamine
CID 166138549
2-(5,6-dimethoxy-2,3-dihydro-1H-indol-3-yl)-N,N-dimethylethanamine;ethene;molecular hydrogen
CID 169244307
N,N-dimethyl-2-[(3R)-5-propan-2-yl-2,3-dihydro-1H-indol-3-yl]ethanamine
CID 169244288
7,8-dimethoxy-3-propyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 83002643
7,8-dimethoxy-3-(2-methylpropyl)-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 83008216
(1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 97007339
(1R,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 97007341
N-[2-(2,3-dihydro-1H-indol-3-yl)ethyl]-N-ethyl-1-methoxypropan-2-amine
CID 80577137
5,6-dimethoxy-2,3-dihydro-1-benzofuran-3-amine
CID 55269219
2-(7-methoxy-2,3-dihydro-1H-indol-3-yl)ethanamine
CID 82276698
6,7-dimethoxy-N,N-dimethyl-1,2,3,4-tetrahydroquinolin-3-amine
CID 10014349

Frequently Asked Questions

What is the IUPAC name of 4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione?
The IUPAC name of 4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione (CID 21445571) is 4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione.
What is the SMILES notation for 4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione?
The canonical SMILES for 4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione is COc1cc2c(cc1OC)C(CCN(C(C)C)C(C)C)CNC2=S.
What is the InChIKey of 4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione?
The InChIKey is JRNVWFMRVATGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-12(2)21(13(3)4)8-7-14-11-20-19(24)16-10-18(23-6)17(22-5)9-15(14)16/h9-10,12-14H,7-8,11H2,1-6H3,(H,20,24).
What are the key properties of 4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione?
4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione has a molecular weight of 350.53 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[di(propan-2-yl)amino]ethyl]-6,7-dimethoxy-3,4-dihydro-2H-isoquinoline-1-thione is sourced from PubChem (CID 21445571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).