1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol

C20H25NS — CID 143140540

IUPAC1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol
SMILESCC(C)c1cccc2c1CCN(CC(S)c1ccccc1)C2
InChIInChI=1S/C20H25NS/c1-15(2)18-10-6-9-17-13-21(12-11-19(17)18)14-20(22)16-7-4-3-5-8-16/h3-10,15,20,22H,11-14H2,1-2H3
InChIKeyZEAMHADKOOEMIM-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.84
Rot. Bonds4

About 1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol

1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol (PubChem CID 143140540) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is 1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol.

Molecular Properties

Compound Name1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol
PubChem CID143140540
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC Name1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol
SMILESCC(C)c1cccc2c1CCN(CC(S)c1ccccc1)C2
InChIInChI=1S/C20H25NS/c1-15(2)18-10-6-9-17-13-21(12-11-19(17)18)14-20(22)16-7-4-3-5-8-16/h3-10,15,20,22H,11-14H2,1-2H3
InChIKeyZEAMHADKOOEMIM-UHFFFAOYSA-N
XLogP4.84
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol?
The IUPAC name of 1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol (CID 143140540) is 1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol.
What is the SMILES notation for 1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol?
The canonical SMILES for 1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol is CC(C)c1cccc2c1CCN(CC(S)c1ccccc1)C2.
What is the InChIKey of 1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol?
The InChIKey is ZEAMHADKOOEMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS/c1-15(2)18-10-6-9-17-13-21(12-11-19(17)18)14-20(22)16-7-4-3-5-8-16/h3-10,15,20,22H,11-14H2,1-2H3.
What are the key properties of 1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol?
1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol has a molecular weight of 311.49 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-(5-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanethiol is sourced from PubChem (CID 143140540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).