5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol

C24H28F2N2S — CID 138536285

IUPAC5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol
SMILESC=CCN1CCc2c(CC(C)c3ccc4c(c3)CCNC4(F)F)cc(S)cc2C1
InChIInChI=1S/C24H28F2N2S/c1-3-9-28-10-7-22-19(13-21(29)14-20(22)15-28)11-16(2)17-4-5-23-18(12-17)6-8-27-24(23,25)26/h3-5,12-14,16,27,29H,1,6-11,15H2,2H3
InChIKeyGAVRGXZLCGSCHK-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.06
Rot. Bonds5

About 5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol

5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol (PubChem CID 138536285) has the molecular formula C24H28F2N2S and a molecular weight of 414.57 g/mol. Its IUPAC name is 5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol.

Molecular Properties

Compound Name5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol
PubChem CID138536285
Molecular FormulaC24H28F2N2S
Molecular Weight414.57 g/mol
Exact Mass414.19
IUPAC Name5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol
SMILESC=CCN1CCc2c(CC(C)c3ccc4c(c3)CCNC4(F)F)cc(S)cc2C1
InChIInChI=1S/C24H28F2N2S/c1-3-9-28-10-7-22-19(13-21(29)14-20(22)15-28)11-16(2)17-4-5-23-18(12-17)6-8-27-24(23,25)26/h3-5,12-14,16,27,29H,1,6-11,15H2,2H3
InChIKeyGAVRGXZLCGSCHK-UHFFFAOYSA-N
XLogP5.06
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol with MolForge

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Related Compounds

1,1-difluoro-6-propan-2-yl-3,4-dihydro-2H-isoquinoline
CID 138535856
5-methyl-6-propan-2-yl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 138536124
7-methyl-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline
CID 138537394
7-methoxy-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
CID 23331357
7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 171523202
5-propan-2-yl-1'-prop-2-enylspiro[1,2-dihydroindole-3,4'-piperidine]
CID 143074032
2-[(2-methylpropan-2-yl)oxy]-5-prop-2-enyl-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 70129175
7-propan-2-yl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 157149924
7-butan-2-yl-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 171523545
(2-prop-2-enyl-1,3-dihydroisoindol-5-yl)methanamine
CID 82504497
2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82582032
5-chloro-2-(2-methylpropyl)-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 166553077

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol?
The IUPAC name of 5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol (CID 138536285) is 5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol.
What is the SMILES notation for 5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol?
The canonical SMILES for 5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol is C=CCN1CCc2c(CC(C)c3ccc4c(c3)CCNC4(F)F)cc(S)cc2C1.
What is the InChIKey of 5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol?
The InChIKey is GAVRGXZLCGSCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2S/c1-3-9-28-10-7-22-19(13-21(29)14-20(22)15-28)11-16(2)17-4-5-23-18(12-17)6-8-27-24(23,25)26/h3-5,12-14,16,27,29H,1,6-11,15H2,2H3.
What are the key properties of 5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol?
5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol has a molecular weight of 414.57 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,1-difluoro-3,4-dihydro-2H-isoquinolin-6-yl)propyl]-2-prop-2-enyl-3,4-dihydro-1H-isoquinoline-7-thiol is sourced from PubChem (CID 138536285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).