(1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C23H31N3O2S — CID 2579268

IUPAC(1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=S)NCCCN(C)C)CC2
InChIInChI=1S/C23H31N3O2S/c1-25(2)13-8-12-24-23(29)26-14-11-18-15-20(27-3)21(28-4)16-19(18)22(26)17-9-6-5-7-10-17/h5-7,9-10,15-16,22H,8,11-14H2,1-4H3,(H,24,29)/t22-/m1/s1
InChIKeyXDOBFRGUWQXCFV-JOCHJYFZSA-N
MW413.59 g/mol
LogP3.48
Rot. Bonds7

About (1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

(1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2579268) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is (1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID2579268
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name(1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=S)NCCCN(C)C)CC2
InChIInChI=1S/C23H31N3O2S/c1-25(2)13-8-12-24-23(29)26-14-11-18-15-20(27-3)21(28-4)16-19(18)22(26)17-9-6-5-7-10-17/h5-7,9-10,15-16,22H,8,11-14H2,1-4H3,(H,24,29)/t22-/m1/s1
InChIKeyXDOBFRGUWQXCFV-JOCHJYFZSA-N
XLogP3.48
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide with MolForge

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Related Compounds

(1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 7945218
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2224500
6,7-dihydroxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 130446450
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475
(1S)-N-butyl-6,7-dimethoxy-1-[(2-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2152875
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
(1R)-6,7-dimethoxy-N-(4-methylphenyl)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92541937
5-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxopentanamide
CID 10437442
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2579268) is (1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=S)NCCCN(C)C)CC2.
What is the InChIKey of (1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is XDOBFRGUWQXCFV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-25(2)13-8-12-24-23(29)26-14-11-18-15-20(27-3)21(28-4)16-19(18)22(26)17-9-6-5-7-10-17/h5-7,9-10,15-16,22H,8,11-14H2,1-4H3,(H,24,29)/t22-/m1/s1.
What are the key properties of (1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 413.59 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2579268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).