2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium

C20H31N4OS+ — CID 7108926

IUPAC2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)NC
InChIInChI=1S/C20H30N4OS/c1-6-23(7-2)8-9-24(20(26)21-5)13-17-12-16-10-14(3)15(4)11-18(16)22-19(17)25/h10-12H,6-9,13H2,1-5H3,(H,21,26)(H,22,25)/p+1
InChIKeyKSQQDYUNJNWNAZ-UHFFFAOYSA-O
MW375.56 g/mol
LogP1.38
Rot. Bonds7

About 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium

2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium (PubChem CID 7108926) has the molecular formula C20H31N4OS+ and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium
PubChem CID7108926
Molecular FormulaC20H31N4OS+
Molecular Weight375.56 g/mol
Exact Mass375.22
IUPAC Name2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)NC
InChIInChI=1S/C20H30N4OS/c1-6-23(7-2)8-9-24(20(26)21-5)13-17-12-16-10-14(3)15(4)11-18(16)22-19(17)25/h10-12H,6-9,13H2,1-5H3,(H,21,26)(H,22,25)/p+1
InChIKeyKSQQDYUNJNWNAZ-UHFFFAOYSA-O
XLogP1.38
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium with MolForge

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Related Compounds

1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 3172563
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6970093
3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium
CID 7116803
1-[2-(dimethylamino)ethyl]-1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3172564
1-(2-hydroxyethyl)-3-methyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3176115
2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium
CID 7108788
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 6970094
2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7108923
diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium
CID 7108849
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethyl-1-(2-morpholin-4-ylethyl)thiourea
CID 1136947
2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium
CID 7108902
2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7116735

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium?
The IUPAC name of 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium (CID 7108926) is 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium?
The canonical SMILES for 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium is CC[NH+](CC)CCN(Cc1cc2cc(C)c(C)cc2[nH]c1=O)C(=S)NC.
What is the InChIKey of 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium?
The InChIKey is KSQQDYUNJNWNAZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H30N4OS/c1-6-23(7-2)8-9-24(20(26)21-5)13-17-12-16-10-14(3)15(4)11-18(16)22-19(17)25/h10-12H,6-9,13H2,1-5H3,(H,21,26)(H,22,25)/p+1.
What are the key properties of 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium?
2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium has a molecular weight of 375.56 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium is sourced from PubChem (CID 7108926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).