(1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C21H24N2O2S — CID 7945218

IUPAC(1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=S)NC1CC1)CC2
InChIInChI=1S/C21H24N2O2S/c1-24-18-12-15-10-11-23(21(26)22-16-8-9-16)20(14-6-4-3-5-7-14)17(15)13-19(18)25-2/h3-7,12-13,16,20H,8-11H2,1-2H3,(H,22,26)/t20-/m1/s1
InChIKeyWJYYEJKNTPFQFS-HXUWFJFHSA-N
MW368.50 g/mol
LogP3.69
Rot. Bonds4

About (1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

(1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 7945218) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is (1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID7945218
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name(1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=S)NC1CC1)CC2
InChIInChI=1S/C21H24N2O2S/c1-24-18-12-15-10-11-23(21(26)22-16-8-9-16)20(14-6-4-3-5-7-14)17(15)13-19(18)25-2/h3-7,12-13,16,20H,8-11H2,1-2H3,(H,22,26)/t20-/m1/s1
InChIKeyWJYYEJKNTPFQFS-HXUWFJFHSA-N
XLogP3.69
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-[3-(dimethylamino)propyl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2579268
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
N-[1-(cyclopropylamino)-3-methyl-1-oxopentan-2-yl]-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 73257011
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
(2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one
CID 24685628
(1R)-N-(2,4-dimethoxyphenyl)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 92772045
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 92773311
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 992902
6,7-dimethoxy-1-phenyl-N-propyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 42599232

Frequently Asked Questions

What is the IUPAC name of (1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 7945218) is (1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(C(=S)NC1CC1)CC2.
What is the InChIKey of (1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is WJYYEJKNTPFQFS-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-24-18-12-15-10-11-23(21(26)22-16-8-9-16)20(14-6-4-3-5-7-14)17(15)13-19(18)25-2/h3-7,12-13,16,20H,8-11H2,1-2H3,(H,22,26)/t20-/m1/s1.
What are the key properties of (1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 368.50 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 7945218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).