1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione

C20H23N3O3S — CID 36745480

IUPAC1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione
SMILESCOc1ccc(OC)c2c1CN(Cn1c(=S)n(C)c3ccccc31)C[C@H]2O
InChIInChI=1S/C20H23N3O3S/c1-21-14-6-4-5-7-15(14)23(20(21)27)12-22-10-13-17(25-2)8-9-18(26-3)19(13)16(24)11-22/h4-9,16,24H,10-12H2,1-3H3/t16-/m1/s1
InChIKeyHMMONQAQTNUQON-MRXNPFEDSA-N
MW385.49 g/mol
LogP3.23
Rot. Bonds4

About 1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione

1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione (PubChem CID 36745480) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione.

Molecular Properties

Compound Name1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione
PubChem CID36745480
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione
SMILESCOc1ccc(OC)c2c1CN(Cn1c(=S)n(C)c3ccccc31)C[C@H]2O
InChIInChI=1S/C20H23N3O3S/c1-21-14-6-4-5-7-15(14)23(20(21)27)12-22-10-13-17(25-2)8-9-18(26-3)19(13)16(24)11-22/h4-9,16,24H,10-12H2,1-3H3/t16-/m1/s1
InChIKeyHMMONQAQTNUQON-MRXNPFEDSA-N
XLogP3.23
TPSA51.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione 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

5-benzyl-2-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4-methyl-1,2,4-triazole-3-thione
CID 43063686
2-(benzimidazol-1-ylmethyl)-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-4-ol
CID 56812469
3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3-thiazolidine-2-thione
CID 46443556
3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 43063654
3-[(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(2-methoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 46443543
(4R)-5,8-dimethoxy-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 95573528
(4S)-5,8-dimethoxy-2-(pyridin-2-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-ol
CID 95573529
5,8-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 110881932
(5S)-3-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-5-methyl-1-phenylimidazolidine-2,4-dione
CID 51725101
5,8-dimethoxy-2-(piperidin-4-ylmethyl)-3,4-dihydro-1H-isoquinolin-4-ol;hydrochloride
CID 119929813
(4R)-5,8-dimethoxy-2-[3-(1-methylpyrazol-4-yl)propyl]-3,4-dihydro-1H-isoquinolin-4-ol
CID 94541414
2-[2-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3H-quinazolin-4-one
CID 136577881

Frequently Asked Questions

What is the IUPAC name of 1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione?
The IUPAC name of 1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione (CID 36745480) is 1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione.
What is the SMILES notation for 1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione?
The canonical SMILES for 1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione is COc1ccc(OC)c2c1CN(Cn1c(=S)n(C)c3ccccc31)C[C@H]2O.
What is the InChIKey of 1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione?
The InChIKey is HMMONQAQTNUQON-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-21-14-6-4-5-7-15(14)23(20(21)27)12-22-10-13-17(25-2)8-9-18(26-3)19(13)16(24)11-22/h4-9,16,24H,10-12H2,1-3H3/t16-/m1/s1.
What are the key properties of 1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione?
1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione has a molecular weight of 385.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4S)-4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]-3-methylbenzimidazole-2-thione is sourced from PubChem (CID 36745480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).