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

C21H33N4O3S+ — CID 7108820

IUPAC2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium
SMILESCCOc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCCOC)cc2c1
InChIInChI=1S/C21H32N4O3S/c1-5-28-18-7-8-19-16(14-18)13-17(20(26)23-19)15-25(11-10-24(2)3)21(29)22-9-6-12-27-4/h7-8,13-14H,5-6,9-12,15H2,1-4H3,(H,22,29)(H,23,26)/p+1
InChIKeyMXWOZHPNJPDITM-UHFFFAOYSA-O
MW421.59 g/mol
LogP0.78
Rot. Bonds11

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

2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium (PubChem CID 7108820) has the molecular formula C21H33N4O3S+ and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium
PubChem CID7108820
Molecular FormulaC21H33N4O3S+
Molecular Weight421.59 g/mol
Exact Mass421.23
IUPAC Name2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium
SMILESCCOc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCCOC)cc2c1
InChIInChI=1S/C21H32N4O3S/c1-5-28-18-7-8-19-16(14-18)13-17(20(26)23-19)15-25(11-10-24(2)3)21(29)22-9-6-12-27-4/h7-8,13-14H,5-6,9-12,15H2,1-4H3,(H,22,29)(H,23,26)/p+1
InChIKeyMXWOZHPNJPDITM-UHFFFAOYSA-O
XLogP0.78
TPSA71.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 50.78
H-Bond Donors ≤ 53
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

1-[2-(dimethylamino)ethyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172592
1-cyclohexyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172067
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172277
3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7116775
1-[2-(diethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3174073
3-butyl-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 3173942
3-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 3186408
3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-pyrrolidin-1-ylethyl)thiourea
CID 3186407
1-[(4-fluorophenyl)methyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172358
1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 3172318
3-[3-(diethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]thiourea
CID 3172129
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-(2-methylpropyl)thiourea
CID 3172053

Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium (CID 7108820) is 2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium is CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCCOC)cc2c1.
What is the InChIKey of 2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium?
The InChIKey is MXWOZHPNJPDITM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H32N4O3S/c1-5-28-18-7-8-19-16(14-18)13-17(20(26)23-19)15-25(11-10-24(2)3)21(29)22-9-6-12-27-4/h7-8,13-14H,5-6,9-12,15H2,1-4H3,(H,22,29)(H,23,26)/p+1.
What are the key properties of 2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium?
2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium has a molecular weight of 421.59 g/mol, XLogP of 0.78, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl-(3-methoxypropylcarbamothioyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7108820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).