(1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C19H24N2O2S2 — CID 2496313

IUPAC(1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=S)NC(C)C)CC2
InChIInChI=1S/C19H24N2O2S2/c1-12(2)20-19(24)21-8-7-13-10-15(22-3)16(23-4)11-14(13)18(21)17-6-5-9-25-17/h5-6,9-12,18H,7-8H2,1-4H3,(H,20,24)/t18-/m0/s1
InChIKeyQQLNMDAPIDVWLK-SFHVURJKSA-N
MW376.55 g/mol
LogP4.00
Rot. Bonds4

About (1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

(1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2496313) has the molecular formula C19H24N2O2S2 and a molecular weight of 376.55 g/mol. Its IUPAC name is (1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID2496313
Molecular FormulaC19H24N2O2S2
Molecular Weight376.55 g/mol
Exact Mass376.13
IUPAC Name(1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCOc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=S)NC(C)C)CC2
InChIInChI=1S/C19H24N2O2S2/c1-12(2)20-19(24)21-8-7-13-10-15(22-3)16(23-4)11-14(13)18(21)17-6-5-9-25-17/h5-6,9-12,18H,7-8H2,1-4H3,(H,20,24)/t18-/m0/s1
InChIKeyQQLNMDAPIDVWLK-SFHVURJKSA-N
XLogP4.00
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylsulfanylethanone
CID 112793874
1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl(propan-2-yl)amino]ethanone
CID 51252857
(2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-(2-methylbutan-2-ylamino)propan-1-one
CID 97352375
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 3250273
(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)-piperidin-4-ylmethanone
CID 119268461
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 7428196
3-cyclohexyl-1-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 43007286
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(2-fluorophenyl)methanone
CID 8504259
[(1R)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 94332679
6-(6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one
CID 42999561
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-[(2S)-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 41080918
(2S)-1-[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-2-pyridin-3-yloxypropan-1-one
CID 95771195

Frequently Asked Questions

What is the IUPAC name of (1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2496313) is (1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is COc1cc2c(cc1OC)[C@@H](c1cccs1)N(C(=S)NC(C)C)CC2.
What is the InChIKey of (1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is QQLNMDAPIDVWLK-SFHVURJKSA-N. The full InChI is InChI=1S/C19H24N2O2S2/c1-12(2)20-19(24)21-8-7-13-10-15(22-3)16(23-4)11-14(13)18(21)17-6-5-9-25-17/h5-6,9-12,18H,7-8H2,1-4H3,(H,20,24)/t18-/m0/s1.
What are the key properties of (1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
(1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 376.55 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6,7-dimethoxy-N-propan-2-yl-1-thiophen-2-yl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2496313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).