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

C15H20N2O2S — CID 2969305

IUPAC6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESC=CCNC(=S)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C15H20N2O2S/c1-4-6-16-15(20)17-7-5-11-8-13(18-2)14(19-3)9-12(11)10-17/h4,8-9H,1,5-7,10H2,2-3H3,(H,16,20)
InChIKeyQUNLQNBJWSZHBO-UHFFFAOYSA-N
MW292.40 g/mol
LogP2.12
Rot. Bonds4

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

6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (PubChem CID 2969305) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
PubChem CID2969305
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
SMILESC=CCNC(=S)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C15H20N2O2S/c1-4-6-16-15(20)17-7-5-11-8-13(18-2)14(19-3)9-12(11)10-17/h4,8-9H,1,5-7,10H2,2-3H3,(H,16,20)
InChIKeyQUNLQNBJWSZHBO-UHFFFAOYSA-N
XLogP2.12
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-prop-2-enylguanidine
CID 111759335
N-[2-(4-chlorophenyl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 58602674
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]prop-2-en-1-amine
CID 62573756
(1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2224500
4-[(4,5-dimethoxy-2-methylphenyl)methyl]-N-prop-2-enylpiperazine-1-carbothioamide
CID 9098031
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(prop-2-enylamino)pyrazin-2-yl]methanone
CID 109272215
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2-(methylamino)propan-1-one
CID 62834668
6,7-dimethoxy-N'-methyl-N-prop-2-ynyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269165
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of 6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide (CID 2969305) is 6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for 6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for 6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is QUNLQNBJWSZHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-4-6-16-15(20)17-7-5-11-8-13(18-2)14(19-3)9-12(11)10-17/h4,8-9H,1,5-7,10H2,2-3H3,(H,16,20).
What are the key properties of 6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide?
6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 292.40 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 2969305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).