N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide

C25H24N2O3S — CID 4955256

IUPACN-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)N1CCCc2ccccc21)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C25H24N2O3S/c28-24(26-25(31)27-15-7-10-19-8-4-5-14-23(19)27)20-9-6-13-22(18-20)30-17-16-29-21-11-2-1-3-12-21/h1-6,8-9,11-14,18H,7,10,15-17H2,(H,26,28,31)
InChIKeyQSLNCFXBXVPRII-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.61
Rot. Bonds6

About N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide

N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide (PubChem CID 4955256) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
PubChem CID4955256
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC NameN-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
SMILESO=C(NC(=S)N1CCCc2ccccc21)c1cccc(OCCOc2ccccc2)c1
InChIInChI=1S/C25H24N2O3S/c28-24(26-25(31)27-15-7-10-19-8-4-5-14-23(19)27)20-9-6-13-22(18-20)30-17-16-29-21-11-2-1-3-12-21/h1-6,8-9,11-14,18H,7,10,15-17H2,(H,26,28,31)
InChIKeyQSLNCFXBXVPRII-UHFFFAOYSA-N
XLogP4.61
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydroindole-1-carbothioyl)-4-(2-phenoxyethoxy)benzamide
CID 4953015
N-(2,3-dihydroindole-1-carbothioyl)-3-(3-methylbutoxy)benzamide
CID 4981955
N-(2,3-dihydroindole-1-carbothioyl)-3-propan-2-yloxybenzamide
CID 17142661
N-(morpholine-4-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955233
N-(2,3-dihydroindole-1-carbothioyl)-3-methylbenzamide
CID 905190
N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-4-(4-methylphenoxy)butanamide
CID 19188613
N-(4-benzylpiperazine-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide
CID 17174789
N-cyclopropyl-3-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzamide
CID 60522591
3,4-dihydro-2H-quinolin-1-yl-[2-(2-phenoxyethoxy)phenyl]methanone
CID 4954325
N-(methylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955357
N-(2,3-dihydroindole-1-carbothioyl)-3-nitrobenzamide
CID 916839
5-bromo-N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-2-propoxybenzamide
CID 17352024

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide?
The IUPAC name of N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide (CID 4955256) is N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide.
What is the SMILES notation for N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide?
The canonical SMILES for N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide is O=C(NC(=S)N1CCCc2ccccc21)c1cccc(OCCOc2ccccc2)c1.
What is the InChIKey of N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide?
The InChIKey is QSLNCFXBXVPRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c28-24(26-25(31)27-15-7-10-19-8-4-5-14-23(19)27)20-9-6-13-22(18-20)30-17-16-29-21-11-2-1-3-12-21/h1-6,8-9,11-14,18H,7,10,15-17H2,(H,26,28,31).
What are the key properties of N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide?
N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide has a molecular weight of 432.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-quinoline-1-carbothioyl)-3-(2-phenoxyethoxy)benzamide is sourced from PubChem (CID 4955256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).