prop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate

C19H20N2S — CID 134852322

IUPACprop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate
SMILESC=CCS/C(=N\c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H20N2S/c1-2-14-22-19(20-18-10-4-3-5-11-18)21-13-12-16-8-6-7-9-17(16)15-21/h2-11H,1,12-15H2/b20-19-
InChIKeyLWPWQYMVWBSQPP-VXPUYCOJSA-N
MW308.45 g/mol
LogP4.65
Rot. Bonds3

About prop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate

prop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate (PubChem CID 134852322) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is prop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate.

Molecular Properties

Compound Nameprop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate
PubChem CID134852322
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Nameprop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate
SMILESC=CCS/C(=N\c1ccccc1)N1CCc2ccccc2C1
InChIInChI=1S/C19H20N2S/c1-2-14-22-19(20-18-10-4-3-5-11-18)21-13-12-16-8-6-7-9-17(16)15-21/h2-11H,1,12-15H2/b20-19-
InChIKeyLWPWQYMVWBSQPP-VXPUYCOJSA-N
XLogP4.65
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate?
The IUPAC name of prop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate (CID 134852322) is prop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate.
What is the SMILES notation for prop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate?
The canonical SMILES for prop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate is C=CCS/C(=N\c1ccccc1)N1CCc2ccccc2C1.
What is the InChIKey of prop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate?
The InChIKey is LWPWQYMVWBSQPP-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N2S/c1-2-14-22-19(20-18-10-4-3-5-11-18)21-13-12-16-8-6-7-9-17(16)15-21/h2-11H,1,12-15H2/b20-19-.
What are the key properties of prop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate?
prop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate has a molecular weight of 308.45 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-phenyl-3,4-dihydro-1H-isoquinoline-2-carboximidothioate is sourced from PubChem (CID 134852322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).