4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione

C23H30N2S — CID 21445584

IUPAC4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione
SMILESCC(C)N(CCC1(c2ccccc2)CNC(=S)c2ccccc21)C(C)C
InChIInChI=1S/C23H30N2S/c1-17(2)25(18(3)4)15-14-23(19-10-6-5-7-11-19)16-24-22(26)20-12-8-9-13-21(20)23/h5-13,17-18H,14-16H2,1-4H3,(H,24,26)
InChIKeyRGHIHBFKXOUOLF-UHFFFAOYSA-N
MW366.57 g/mol
LogP4.76
Rot. Bonds6

About 4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione

4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione (PubChem CID 21445584) has the molecular formula C23H30N2S and a molecular weight of 366.57 g/mol. Its IUPAC name is 4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione.

Molecular Properties

Compound Name4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione
PubChem CID21445584
Molecular FormulaC23H30N2S
Molecular Weight366.57 g/mol
Exact Mass366.21
IUPAC Name4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione
SMILESCC(C)N(CCC1(c2ccccc2)CNC(=S)c2ccccc21)C(C)C
InChIInChI=1S/C23H30N2S/c1-17(2)25(18(3)4)15-14-23(19-10-6-5-7-11-19)16-24-22(26)20-12-8-9-13-21(20)23/h5-13,17-18H,14-16H2,1-4H3,(H,24,26)
InChIKeyRGHIHBFKXOUOLF-UHFFFAOYSA-N
XLogP4.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.76
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-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione?
The IUPAC name of 4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione (CID 21445584) is 4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione.
What is the SMILES notation for 4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione?
The canonical SMILES for 4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione is CC(C)N(CCC1(c2ccccc2)CNC(=S)c2ccccc21)C(C)C.
What is the InChIKey of 4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione?
The InChIKey is RGHIHBFKXOUOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2S/c1-17(2)25(18(3)4)15-14-23(19-10-6-5-7-11-19)16-24-22(26)20-12-8-9-13-21(20)23/h5-13,17-18H,14-16H2,1-4H3,(H,24,26).
What are the key properties of 4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione?
4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione has a molecular weight of 366.57 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[di(propan-2-yl)amino]ethyl]-4-phenyl-2,3-dihydroisoquinoline-1-thione is sourced from PubChem (CID 21445584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).