N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide

C20H22N2O3S — CID 1287775

IUPACN-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide
SMILESCOc1cc2c(cc1OC)[C@@H](C)N(C(=S)NC(=O)c1ccccc1)CC2
InChIInChI=1S/C20H22N2O3S/c1-13-16-12-18(25-3)17(24-2)11-15(16)9-10-22(13)20(26)21-19(23)14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,21,23,26)/t13-/m1/s1
InChIKeySKKLGQZYGGCSKD-CYBMUJFWSA-N
MW370.47 g/mol
LogP3.34
Rot. Bonds3

About N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide

N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide (PubChem CID 1287775) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide
PubChem CID1287775
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide
SMILESCOc1cc2c(cc1OC)[C@@H](C)N(C(=S)NC(=O)c1ccccc1)CC2
InChIInChI=1S/C20H22N2O3S/c1-13-16-12-18(25-3)17(24-2)11-15(16)9-10-22(13)20(26)21-19(23)14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,21,23,26)/t13-/m1/s1
InChIKeySKKLGQZYGGCSKD-CYBMUJFWSA-N
XLogP3.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-benzyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 906733
(2-bromophenyl)-[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 7660284
(1S)-6,7-dimethoxy-1-methyl-N-[(1R)-1-phenylethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 14504439
(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(2-methoxyphenyl)prop-2-en-1-one
CID 7034584
1-(7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 563942
(1R)-N-(3-chloro-2-methylphenyl)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 7677144
(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 110713100
[(1S)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-2-ylmethanone
CID 8016137
2-[(2R)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 7679706
N-[(2-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)methyl]benzamide
CID 42825556
(1R)-2-benzoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-1-carbaldehyde
CID 102150725
benzyl 7-methoxy-1-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11270028

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide?
The IUPAC name of N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide (CID 1287775) is N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide.
What is the SMILES notation for N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide?
The canonical SMILES for N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide is COc1cc2c(cc1OC)[C@@H](C)N(C(=S)NC(=O)c1ccccc1)CC2.
What is the InChIKey of N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide?
The InChIKey is SKKLGQZYGGCSKD-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-13-16-12-18(25-3)17(24-2)11-15(16)9-10-22(13)20(26)21-19(23)14-7-5-4-6-8-14/h4-8,11-13H,9-10H2,1-3H3,(H,21,23,26)/t13-/m1/s1.
What are the key properties of N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide?
N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide has a molecular weight of 370.47 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioyl]benzamide is sourced from PubChem (CID 1287775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).