3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium

C21H33N4OS+ — CID 7116803

IUPAC3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NC
InChIInChI=1S/C21H32N4OS/c1-6-24(7-2)9-8-10-25(21(27)22-5)14-18-13-17-12-15(3)11-16(4)19(17)23-20(18)26/h11-13H,6-10,14H2,1-5H3,(H,22,27)(H,23,26)/p+1
InChIKeyFPQFWUAOHTWHSY-UHFFFAOYSA-O
MW389.59 g/mol
LogP1.77
Rot. Bonds8

About 3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium

3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium (PubChem CID 7116803) has the molecular formula C21H33N4OS+ and a molecular weight of 389.59 g/mol. Its IUPAC name is 3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium.

Molecular Properties

Compound Name3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium
PubChem CID7116803
Molecular FormulaC21H33N4OS+
Molecular Weight389.59 g/mol
Exact Mass389.24
IUPAC Name3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium
SMILESCC[NH+](CC)CCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NC
InChIInChI=1S/C21H32N4OS/c1-6-24(7-2)9-8-10-25(21(27)22-5)14-18-13-17-12-15(3)11-16(4)19(17)23-20(18)26/h11-13H,6-10,14H2,1-5H3,(H,22,27)(H,23,26)/p+1
InChIKeyFPQFWUAOHTWHSY-UHFFFAOYSA-O
XLogP1.77
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium
CID 7108926
3-cyclohexyl-1-[3-(dimethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3185809
2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium
CID 7108788
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7108460
2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7116735
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-[(4-fluorophenyl)methyl]thiourea
CID 1375040
2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7108923
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(3-hydroxypropyl)cyclohexanecarboxamide
CID 3193976
1-benzyl-3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171409
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 1134453
3-(3-chlorophenyl)-1-[2-(diethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172724
1-[2-(dimethylamino)ethyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3172521

Frequently Asked Questions

What is the IUPAC name of 3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium?
The IUPAC name of 3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium (CID 7116803) is 3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium.
What is the SMILES notation for 3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium?
The canonical SMILES for 3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium is CC[NH+](CC)CCCN(Cc1cc2cc(C)cc(C)c2[nH]c1=O)C(=S)NC.
What is the InChIKey of 3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium?
The InChIKey is FPQFWUAOHTWHSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H32N4OS/c1-6-24(7-2)9-8-10-25(21(27)22-5)14-18-13-17-12-15(3)11-16(4)19(17)23-20(18)26/h11-13H,6-10,14H2,1-5H3,(H,22,27)(H,23,26)/p+1.
What are the key properties of 3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium?
3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium has a molecular weight of 389.59 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium is sourced from PubChem (CID 7116803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).