N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide

C26H26N2OS — CID 7313086

IUPACN-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide
SMILESCC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C26H26N2OS/c1-25(2)18-26(3,20-14-8-5-9-15-20)21-16-10-11-17-22(21)28(25)24(30)27-23(29)19-12-6-4-7-13-19/h4-17H,18H2,1-3H3,(H,27,29,30)/t26-/m1/s1
InChIKeyOYWYRGAQOYUSAP-AREMUKBSSA-N
MW414.57 g/mol
LogP5.70
Rot. Bonds2

About N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide

N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide (PubChem CID 7313086) has the molecular formula C26H26N2OS and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide.

Molecular Properties

Compound NameN-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide
PubChem CID7313086
Molecular FormulaC26H26N2OS
Molecular Weight414.57 g/mol
Exact Mass414.18
IUPAC NameN-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide
SMILESCC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C26H26N2OS/c1-25(2)18-26(3,20-14-8-5-9-15-20)21-16-10-11-17-22(21)28(25)24(30)27-23(29)19-12-6-4-7-13-19/h4-17H,18H2,1-3H3,(H,27,29,30)/t26-/m1/s1
InChIKeyOYWYRGAQOYUSAP-AREMUKBSSA-N
XLogP5.70
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.70
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 N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide?
The IUPAC name of N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide (CID 7313086) is N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide.
What is the SMILES notation for N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide?
The canonical SMILES for N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide is CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide?
The InChIKey is OYWYRGAQOYUSAP-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26N2OS/c1-25(2)18-26(3,20-14-8-5-9-15-20)21-16-10-11-17-22(21)28(25)24(30)27-23(29)19-12-6-4-7-13-19/h4-17H,18H2,1-3H3,(H,27,29,30)/t26-/m1/s1.
What are the key properties of N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide?
N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide has a molecular weight of 414.57 g/mol, XLogP of 5.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carbothioyl]benzamide is sourced from PubChem (CID 7313086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).