1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione

C27H29N3S — CID 21389701

IUPAC1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione
SMILESS=C1NC(c2ccccc2)c2ccccc2C1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H29N3S/c31-27-25(15-16-29-17-19-30(20-18-29)22-11-5-2-6-12-22)23-13-7-8-14-24(23)26(28-27)21-9-3-1-4-10-21/h1-14,25-26H,15-20H2,(H,28,31)
InChIKeyQVERSCYYHPGBKN-UHFFFAOYSA-N
MW427.62 g/mol
LogP5.00
Rot. Bonds5

About 1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione

1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione (PubChem CID 21389701) has the molecular formula C27H29N3S and a molecular weight of 427.62 g/mol. Its IUPAC name is 1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione.

Molecular Properties

Compound Name1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione
PubChem CID21389701
Molecular FormulaC27H29N3S
Molecular Weight427.62 g/mol
Exact Mass427.21
IUPAC Name1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione
SMILESS=C1NC(c2ccccc2)c2ccccc2C1CCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C27H29N3S/c31-27-25(15-16-29-17-19-30(20-18-29)22-11-5-2-6-12-22)23-13-7-8-14-24(23)26(28-27)21-9-3-1-4-10-21/h1-14,25-26H,15-20H2,(H,28,31)
InChIKeyQVERSCYYHPGBKN-UHFFFAOYSA-N
XLogP5.00
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione?
The IUPAC name of 1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione (CID 21389701) is 1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione.
What is the SMILES notation for 1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione?
The canonical SMILES for 1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione is S=C1NC(c2ccccc2)c2ccccc2C1CCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione?
The InChIKey is QVERSCYYHPGBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3S/c31-27-25(15-16-29-17-19-30(20-18-29)22-11-5-2-6-12-22)23-13-7-8-14-24(23)26(28-27)21-9-3-1-4-10-21/h1-14,25-26H,15-20H2,(H,28,31).
What are the key properties of 1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione?
1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione has a molecular weight of 427.62 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[2-(4-phenylpiperazin-1-yl)ethyl]-2,4-dihydro-1H-isoquinoline-3-thione is sourced from PubChem (CID 21389701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).