2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium

C24H31N4OS+ — CID 6970285

IUPAC2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium
SMILESCCc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3cccc(C)c3)cc2c1
InChIInChI=1S/C24H30N4OS/c1-5-18-9-10-22-19(14-18)15-20(23(29)26-22)16-28(12-11-27(3)4)24(30)25-21-8-6-7-17(2)13-21/h6-10,13-15H,5,11-12,16H2,1-4H3,(H,25,30)(H,26,29)/p+1
InChIKeyBSWZDGCSWVGKFJ-UHFFFAOYSA-O
MW423.61 g/mol
LogP2.74
Rot. Bonds7

About 2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium

2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium (PubChem CID 6970285) has the molecular formula C24H31N4OS+ and a molecular weight of 423.61 g/mol. Its IUPAC name is 2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium
PubChem CID6970285
Molecular FormulaC24H31N4OS+
Molecular Weight423.61 g/mol
Exact Mass423.22
IUPAC Name2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium
SMILESCCc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3cccc(C)c3)cc2c1
InChIInChI=1S/C24H30N4OS/c1-5-18-9-10-22-19(14-18)15-20(23(29)26-22)16-28(12-11-27(3)4)24(30)25-21-8-6-7-17(2)13-21/h6-10,13-15H,5,11-12,16H2,1-4H3,(H,25,30)(H,26,29)/p+1
InChIKeyBSWZDGCSWVGKFJ-UHFFFAOYSA-O
XLogP2.74
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.61
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium with MolForge

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Related Compounds

2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium
CID 6970289
1-[2-(diethylamino)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 3174125
dimethyl-[2-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(phenylcarbamoyl)amino]ethyl]azanium
CID 7141144
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(2-hydroxyethyl)thiourea
CID 1133613
1-[2-(dimethylamino)ethyl]-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141821
1-(3-hydroxypropyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 3174101
2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium
CID 7116725
3-(2,4-dimethylphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3174131
1-cyclopentyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methylphenyl)thiourea
CID 1141809
1-benzyl-3-(3-methylphenyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146293
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-phenyl-1-(pyridin-3-ylmethyl)thiourea
CID 3170301
1-[2-(dimethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1166152

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium (CID 6970285) is 2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium is CCc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)Nc3cccc(C)c3)cc2c1.
What is the InChIKey of 2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium?
The InChIKey is BSWZDGCSWVGKFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H30N4OS/c1-5-18-9-10-22-19(14-18)15-20(23(29)26-22)16-28(12-11-27(3)4)24(30)25-21-8-6-7-17(2)13-21/h6-10,13-15H,5,11-12,16H2,1-4H3,(H,25,30)(H,26,29)/p+1.
What are the key properties of 2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium?
2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium has a molecular weight of 423.61 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 6970285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).