4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione

C19H28N2S — CID 21445545

IUPAC4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione
SMILESCCCC1(CCN2CCCCC2)CNC(=S)c2ccccc21
InChIInChI=1S/C19H28N2S/c1-2-10-19(11-14-21-12-6-3-7-13-21)15-20-18(22)16-8-4-5-9-17(16)19/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H,20,22)
InChIKeyQEVVQEGQRPUSKL-UHFFFAOYSA-N
MW316.51 g/mol
LogP3.88
Rot. Bonds5

About 4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione

4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione (PubChem CID 21445545) has the molecular formula C19H28N2S and a molecular weight of 316.51 g/mol. Its IUPAC name is 4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione.

Molecular Properties

Compound Name4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione
PubChem CID21445545
Molecular FormulaC19H28N2S
Molecular Weight316.51 g/mol
Exact Mass316.20
IUPAC Name4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione
SMILESCCCC1(CCN2CCCCC2)CNC(=S)c2ccccc21
InChIInChI=1S/C19H28N2S/c1-2-10-19(11-14-21-12-6-3-7-13-21)15-20-18(22)16-8-4-5-9-17(16)19/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H,20,22)
InChIKeyQEVVQEGQRPUSKL-UHFFFAOYSA-N
XLogP3.88
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione?
The IUPAC name of 4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione (CID 21445545) is 4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione.
What is the SMILES notation for 4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione?
The canonical SMILES for 4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione is CCCC1(CCN2CCCCC2)CNC(=S)c2ccccc21.
What is the InChIKey of 4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione?
The InChIKey is QEVVQEGQRPUSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2S/c1-2-10-19(11-14-21-12-6-3-7-13-21)15-20-18(22)16-8-4-5-9-17(16)19/h4-5,8-9H,2-3,6-7,10-15H2,1H3,(H,20,22).
What are the key properties of 4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione?
4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione has a molecular weight of 316.51 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-piperidin-1-ylethyl)-4-propyl-2,3-dihydroisoquinoline-1-thione is sourced from PubChem (CID 21445545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).