3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione

C25H23N3S — CID 16655363

IUPAC3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione
SMILESS=C(N1CCCc2ccccc21)N1N=C(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C25H23N3S/c29-25(27-17-9-15-20-14-7-8-16-23(20)27)28-24(21-12-5-2-6-13-21)18-22(26-28)19-10-3-1-4-11-19/h1-8,10-14,16,24H,9,15,17-18H2
InChIKeyUOPWAVQKZHKHGT-UHFFFAOYSA-N
MW397.55 g/mol
LogP5.58
Rot. Bonds2

About 3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione

3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione (PubChem CID 16655363) has the molecular formula C25H23N3S and a molecular weight of 397.55 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione.

Molecular Properties

Compound Name3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione
PubChem CID16655363
Molecular FormulaC25H23N3S
Molecular Weight397.55 g/mol
Exact Mass397.16
IUPAC Name3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione
SMILESS=C(N1CCCc2ccccc21)N1N=C(c2ccccc2)CC1c1ccccc1
InChIInChI=1S/C25H23N3S/c29-25(27-17-9-15-20-14-7-8-16-23(20)27)28-24(21-12-5-2-6-13-21)18-22(26-28)19-10-3-1-4-11-19/h1-8,10-14,16,24H,9,15,17-18H2
InChIKeyUOPWAVQKZHKHGT-UHFFFAOYSA-N
XLogP5.58
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.55
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione 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 3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione?
The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione (CID 16655363) is 3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione.
What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione?
The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione is S=C(N1CCCc2ccccc21)N1N=C(c2ccccc2)CC1c1ccccc1.
What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione?
The InChIKey is UOPWAVQKZHKHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3S/c29-25(27-17-9-15-20-14-7-8-16-23(20)27)28-24(21-12-5-2-6-13-21)18-22(26-28)19-10-3-1-4-11-19/h1-8,10-14,16,24H,9,15,17-18H2.
What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione?
3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione has a molecular weight of 397.55 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-quinolin-1-yl-(3,5-diphenyl-3,4-dihydropyrazol-2-yl)methanethione is sourced from PubChem (CID 16655363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).