2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium

C18H27N4OS+ — CID 7108788

IUPAC2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium
SMILESCNC(=S)N(CC[NH+](C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C18H26N4OS/c1-12-8-13(2)15-10-14(17(23)20-16(15)9-12)11-22(18(24)19-3)7-6-21(4)5/h8-10H,6-7,11H2,1-5H3,(H,19,24)(H,20,23)/p+1
InChIKeyKSYCFLTZGILNSR-UHFFFAOYSA-O
MW347.51 g/mol
LogP0.60
Rot. Bonds5

About 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium

2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium (PubChem CID 7108788) has the molecular formula C18H27N4OS+ and a molecular weight of 347.51 g/mol. Its IUPAC name is 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium
PubChem CID7108788
Molecular FormulaC18H27N4OS+
Molecular Weight347.51 g/mol
Exact Mass347.19
IUPAC Name2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium
SMILESCNC(=S)N(CC[NH+](C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C18H26N4OS/c1-12-8-13(2)15-10-14(17(23)20-16(15)9-12)11-22(18(24)19-3)7-6-21(4)5/h8-10H,6-7,11H2,1-5H3,(H,19,24)(H,20,23)/p+1
InChIKeyKSYCFLTZGILNSR-UHFFFAOYSA-O
XLogP0.60
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 50.60
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

1-[2-(dimethylamino)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylthiourea
CID 3172556
2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium
CID 6970289
3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7116789
2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7108923
1-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-ethylthiourea
CID 3185959
3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7108370
2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium
CID 7108926
3-benzyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)thiourea
CID 3169928
3-[3-(dimethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171199
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)thiourea
CID 3171200
3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium
CID 7116803
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-hydroxyethyl)-3-methylthiourea
CID 862204

Frequently Asked Questions

What is the IUPAC name of 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium?
The IUPAC name of 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium (CID 7108788) is 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium is CNC(=S)N(CC[NH+](C)C)Cc1cc2c(C)cc(C)cc2[nH]c1=O.
What is the InChIKey of 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium?
The InChIKey is KSYCFLTZGILNSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N4OS/c1-12-8-13(2)15-10-14(17(23)20-16(15)9-12)11-22(18(24)19-3)7-6-21(4)5/h8-10H,6-7,11H2,1-5H3,(H,19,24)(H,20,23)/p+1.
What are the key properties of 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium?
2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium has a molecular weight of 347.51 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium is sourced from PubChem (CID 7108788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).