6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide

C24H25N3O3S — CID 71560810

IUPAC6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(C(N)=S)cn3)cc1)CC2
InChIInChI=1S/C24H25N3O3S/c1-28-21-11-17-9-10-27(15-19(17)12-22(21)29-2)14-16-3-6-20(7-4-16)30-23-8-5-18(13-26-23)24(25)31/h3-8,11-13H,9-10,14-15H2,1-2H3,(H2,25,31)
InChIKeyXWMYZOKMVRXHDO-UHFFFAOYSA-N
MW435.55 g/mol
LogP4.08
Rot. Bonds7

About 6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide

6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide (PubChem CID 71560810) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide
PubChem CID71560810
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide
SMILESCOc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(C(N)=S)cn3)cc1)CC2
InChIInChI=1S/C24H25N3O3S/c1-28-21-11-17-9-10-27(15-19(17)12-22(21)29-2)14-16-3-6-20(7-4-16)30-23-8-5-18(13-26-23)24(25)31/h3-8,11-13H,9-10,14-15H2,1-2H3,(H2,25,31)
InChIKeyXWMYZOKMVRXHDO-UHFFFAOYSA-N
XLogP4.08
TPSA69.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide?
The IUPAC name of 6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide (CID 71560810) is 6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide.
What is the SMILES notation for 6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide?
The canonical SMILES for 6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide is COc1cc2c(cc1OC)CN(Cc1ccc(Oc3ccc(C(N)=S)cn3)cc1)CC2.
What is the InChIKey of 6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide?
The InChIKey is XWMYZOKMVRXHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-28-21-11-17-9-10-27(15-19(17)12-22(21)29-2)14-16-3-6-20(7-4-16)30-23-8-5-18(13-26-23)24(25)31/h3-8,11-13H,9-10,14-15H2,1-2H3,(H2,25,31).
What are the key properties of 6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide?
6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide has a molecular weight of 435.55 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenoxy]pyridine-3-carbothioamide is sourced from PubChem (CID 71560810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).