6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

C13H18N2O2S — CID 4891990

IUPAC6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCNC(=S)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C13H18N2O2S/c1-14-13(18)15-5-4-9-6-11(16-2)12(17-3)7-10(9)8-15/h6-7H,4-5,8H2,1-3H3,(H,14,18)
InChIKeyBXWPGOZQBWVANC-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.57
Rot. Bonds2

About 6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide

6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 4891990) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID4891990
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESCNC(=S)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C13H18N2O2S/c1-14-13(18)15-5-4-9-6-11(16-2)12(17-3)7-10(9)8-15/h6-7H,4-5,8H2,1-3H3,(H,14,18)
InChIKeyBXWPGOZQBWVANC-UHFFFAOYSA-N
XLogP1.57
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of 6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 4891990) is 6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for 6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for 6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is CNC(=S)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is BXWPGOZQBWVANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-14-13(18)15-5-4-9-6-11(16-2)12(17-3)7-10(9)8-15/h6-7H,4-5,8H2,1-3H3,(H,14,18).
What are the key properties of 6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 266.37 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 4891990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).