diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium

C23H31N4O2S+ — CID 7108849

IUPACdiethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium
SMILESCC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)NCc1ccco1
InChIInChI=1S/C23H30N4O2S/c1-4-26(5-2)10-11-27(23(30)24-15-20-7-6-12-29-20)16-19-14-18-13-17(3)8-9-21(18)25-22(19)28/h6-9,12-14H,4-5,10-11,15-16H2,1-3H3,(H,24,30)(H,25,28)/p+1
InChIKeyFUVVRXPNGKXAFR-UHFFFAOYSA-O
MW427.59 g/mol
LogP2.23
Rot. Bonds9

About diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium

diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium (PubChem CID 7108849) has the molecular formula C23H31N4O2S+ and a molecular weight of 427.59 g/mol. Its IUPAC name is diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium.

Molecular Properties

Compound Namediethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium
PubChem CID7108849
Molecular FormulaC23H31N4O2S+
Molecular Weight427.59 g/mol
Exact Mass427.22
IUPAC Namediethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium
SMILESCC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)NCc1ccco1
InChIInChI=1S/C23H30N4O2S/c1-4-26(5-2)10-11-27(23(30)24-15-20-7-6-12-29-20)16-19-14-18-13-17(3)8-9-21(18)25-22(19)28/h6-9,12-14H,4-5,10-11,15-16H2,1-3H3,(H,24,30)(H,25,28)/p+1
InChIKeyFUVVRXPNGKXAFR-UHFFFAOYSA-O
XLogP2.23
TPSA65.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

3-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 1374708
3-ethyl-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176871
3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140986
3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7107874
1-[3-(dimethylamino)propyl]-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 3184512
2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium
CID 7108742
1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169181
3-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]thiourea
CID 1141273
3-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141828
3-(furan-2-ylmethyl)-1-[2-(2-methylphenyl)ethyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 1146616
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169377
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis(furan-2-ylmethyl)thiourea
CID 1157186

Frequently Asked Questions

What is the IUPAC name of diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium?
The IUPAC name of diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium (CID 7108849) is diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium.
What is the SMILES notation for diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium?
The canonical SMILES for diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium is CC[NH+](CC)CCN(Cc1cc2cc(C)ccc2[nH]c1=O)C(=S)NCc1ccco1.
What is the InChIKey of diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium?
The InChIKey is FUVVRXPNGKXAFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N4O2S/c1-4-26(5-2)10-11-27(23(30)24-15-20-7-6-12-29-20)16-19-14-18-13-17(3)8-9-21(18)25-22(19)28/h6-9,12-14H,4-5,10-11,15-16H2,1-3H3,(H,24,30)(H,25,28)/p+1.
What are the key properties of diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium?
diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium has a molecular weight of 427.59 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium is sourced from PubChem (CID 7108849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).