(3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide

C26H23N5S — CID 95789502

IUPAC(3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESS=C(NCCc1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1cccc2nccnc12
InChIInChI=1S/C26H23N5S/c32-26(29-15-14-19-8-3-1-4-9-19)31-24(18-23(30-31)20-10-5-2-6-11-20)21-12-7-13-22-25(21)28-17-16-27-22/h1-13,16-17,24H,14-15,18H2,(H,29,32)/t24-/m0/s1
InChIKeyLCGMHSUTYDBZBT-DEOSSOPVSA-N
MW437.57 g/mol
LogP4.90
Rot. Bonds5

About (3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide

(3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide (PubChem CID 95789502) has the molecular formula C26H23N5S and a molecular weight of 437.57 g/mol. Its IUPAC name is (3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide.

Molecular Properties

Compound Name(3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
PubChem CID95789502
Molecular FormulaC26H23N5S
Molecular Weight437.57 g/mol
Exact Mass437.17
IUPAC Name(3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide
SMILESS=C(NCCc1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1cccc2nccnc12
InChIInChI=1S/C26H23N5S/c32-26(29-15-14-19-8-3-1-4-9-19)31-24(18-23(30-31)20-10-5-2-6-11-20)21-12-7-13-22-25(21)28-17-16-27-22/h1-13,16-17,24H,14-15,18H2,(H,29,32)/t24-/m0/s1
InChIKeyLCGMHSUTYDBZBT-DEOSSOPVSA-N
XLogP4.90
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide?
The IUPAC name of (3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide (CID 95789502) is (3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide.
What is the SMILES notation for (3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide?
The canonical SMILES for (3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide is S=C(NCCc1ccccc1)N1N=C(c2ccccc2)C[C@H]1c1cccc2nccnc12.
What is the InChIKey of (3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide?
The InChIKey is LCGMHSUTYDBZBT-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H23N5S/c32-26(29-15-14-19-8-3-1-4-9-19)31-24(18-23(30-31)20-10-5-2-6-11-20)21-12-7-13-22-25(21)28-17-16-27-22/h1-13,16-17,24H,14-15,18H2,(H,29,32)/t24-/m0/s1.
What are the key properties of (3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide?
(3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide has a molecular weight of 437.57 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-phenyl-N-(2-phenylethyl)-3-quinoxalin-5-yl-3,4-dihydropyrazole-2-carbothioamide is sourced from PubChem (CID 95789502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).