2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione

C18H19NOS — CID 23969323

IUPAC2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione
SMILESCCN1C(=S)c2ccccc2CC1c1ccc(OC)cc1
InChIInChI=1S/C18H19NOS/c1-3-19-17(13-8-10-15(20-2)11-9-13)12-14-6-4-5-7-16(14)18(19)21/h4-11,17H,3,12H2,1-2H3
InChIKeyRVXBAJXTEPROQP-UHFFFAOYSA-N
MW297.42 g/mol
LogP3.99
Rot. Bonds3

About 2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione

2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione (PubChem CID 23969323) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione.

Molecular Properties

Compound Name2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione
PubChem CID23969323
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione
SMILESCCN1C(=S)c2ccccc2CC1c1ccc(OC)cc1
InChIInChI=1S/C18H19NOS/c1-3-19-17(13-8-10-15(20-2)11-9-13)12-14-6-4-5-7-16(14)18(19)21/h4-11,17H,3,12H2,1-2H3
InChIKeyRVXBAJXTEPROQP-UHFFFAOYSA-N
XLogP3.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 141398583
(2R)-1-ethyl-2-(4-methoxyphenyl)pyrrolidine
CID 124500800
3-(4-methoxyphenyl)-10-oxo-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-2-carboxylic acid
CID 24771904
(4S)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine
CID 124525058
(4R)-4-(4-methoxyphenyl)-2,3-dimethyl-4,5-dihydro-1,3-benzodiazepine
CID 124525057
(2R)-2-(4-methoxyphenyl)-1-phenylpyrrolidine
CID 134967090
2-(benzenesulfonyl)-3-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 101487948
2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-one
CID 14047057
2-butyl-3-pyridin-4-yl-3,4-dihydroisoquinolin-1-one
CID 134913579
1-ethyl-5-(4-methoxyphenyl)-3,3-dimethylpyrrolidine-2,4-dione
CID 177475011
1-[(1S,2R,3R,4S)-2,3-dimethyl-4-phenylcyclobutyl]-4-methoxybenzene
CID 134955785
(2S,3R)-1,4-diethyl-2,3-bis(4-methoxyphenyl)piperazine
CID 11013665

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione?
The IUPAC name of 2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione (CID 23969323) is 2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione.
What is the SMILES notation for 2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione?
The canonical SMILES for 2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione is CCN1C(=S)c2ccccc2CC1c1ccc(OC)cc1.
What is the InChIKey of 2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione?
The InChIKey is RVXBAJXTEPROQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-3-19-17(13-8-10-15(20-2)11-9-13)12-14-6-4-5-7-16(14)18(19)21/h4-11,17H,3,12H2,1-2H3.
What are the key properties of 2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione?
2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione has a molecular weight of 297.42 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-(4-methoxyphenyl)-3,4-dihydroisoquinoline-1-thione is sourced from PubChem (CID 23969323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).