2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium

C23H37N4OS+ — CID 7108902

IUPAC2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCC(C)C
InChIInChI=1S/C23H36N4OS/c1-7-26(8-2)11-12-27(23(29)24-14-16(3)4)15-20-13-19-10-9-17(5)18(6)21(19)25-22(20)28/h9-10,13,16H,7-8,11-12,14-15H2,1-6H3,(H,24,29)(H,25,28)/p+1
InChIKeyMELUYKPFLOLDHA-UHFFFAOYSA-O
MW417.64 g/mol
LogP2.40
Rot. Bonds9

About 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium

2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium (PubChem CID 7108902) has the molecular formula C23H37N4OS+ and a molecular weight of 417.64 g/mol. Its IUPAC name is 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium
PubChem CID7108902
Molecular FormulaC23H37N4OS+
Molecular Weight417.64 g/mol
Exact Mass417.27
IUPAC Name2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCC(C)C
InChIInChI=1S/C23H36N4OS/c1-7-26(8-2)11-12-27(23(29)24-14-16(3)4)15-20-13-19-10-9-17(5)18(6)21(19)25-22(20)28/h9-10,13,16H,7-8,11-12,14-15H2,1-6H3,(H,24,29)(H,25,28)/p+1
InChIKeyMELUYKPFLOLDHA-UHFFFAOYSA-O
XLogP2.40
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.64
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium with MolForge

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Related Compounds

1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-hydroxyethyl)thiourea
CID 3171087
1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3172507
2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7116735
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6972592
1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 3172494
1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(3-morpholin-4-ium-4-ylpropyl)thiourea
CID 7108325
3-[(2S)-butan-2-yl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 7116748
1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyethyl)thiourea
CID 3172519
1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3449736
1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172701
1-[2-(diethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172719
1-[2-(dimethylamino)ethyl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172510

Frequently Asked Questions

What is the IUPAC name of 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium (CID 7108902) is 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C(=S)NCC(C)C.
What is the InChIKey of 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium?
The InChIKey is MELUYKPFLOLDHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H36N4OS/c1-7-26(8-2)11-12-27(23(29)24-14-16(3)4)15-20-13-19-10-9-17(5)18(6)21(19)25-22(20)28/h9-10,13,16H,7-8,11-12,14-15H2,1-6H3,(H,24,29)(H,25,28)/p+1.
What are the key properties of 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium?
2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium has a molecular weight of 417.64 g/mol, XLogP of 2.40, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7108902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).