2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium

C21H27N4O2S+ — CID 7108742

IUPAC2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium
SMILESCc1cccc2cc(CN(CC[NH+](C)C)C(=S)NCc3ccco3)c(=O)[nH]c12
InChIInChI=1S/C21H26N4O2S/c1-15-6-4-7-16-12-17(20(26)23-19(15)16)14-25(10-9-24(2)3)21(28)22-13-18-8-5-11-27-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,22,28)(H,23,26)/p+1
InChIKeyDCHHLPCXVHVGIN-UHFFFAOYSA-O
MW399.54 g/mol
LogP1.45
Rot. Bonds7

About 2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium

2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium (PubChem CID 7108742) has the molecular formula C21H27N4O2S+ and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium
PubChem CID7108742
Molecular FormulaC21H27N4O2S+
Molecular Weight399.54 g/mol
Exact Mass399.18
IUPAC Name2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium
SMILESCc1cccc2cc(CN(CC[NH+](C)C)C(=S)NCc3ccco3)c(=O)[nH]c12
InChIInChI=1S/C21H26N4O2S/c1-15-6-4-7-16-12-17(20(26)23-19(15)16)14-25(10-9-24(2)3)21(28)22-13-18-8-5-11-27-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,22,28)(H,23,26)/p+1
InChIKeyDCHHLPCXVHVGIN-UHFFFAOYSA-O
XLogP1.45
TPSA65.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium with MolForge

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Related Compounds

1-(furan-2-ylmethyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1374859
1-benzyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 1175164
diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium
CID 7108849
3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium
CID 7108454
1-benzyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)thiourea
CID 1140405
1-(furan-2-ylmethyl)-3,3-dimethyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1459288
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
3-benzyl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 3169853
1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172503
1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 3172494
N-(furan-2-ylmethyl)-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]pyridine-3-carboxamide
CID 1077928
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3171732

Frequently Asked Questions

What is the IUPAC name of 2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium (CID 7108742) is 2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium is Cc1cccc2cc(CN(CC[NH+](C)C)C(=S)NCc3ccco3)c(=O)[nH]c12.
What is the InChIKey of 2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium?
The InChIKey is DCHHLPCXVHVGIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N4O2S/c1-15-6-4-7-16-12-17(20(26)23-19(15)16)14-25(10-9-24(2)3)21(28)22-13-18-8-5-11-27-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,22,28)(H,23,26)/p+1.
What are the key properties of 2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium?
2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium has a molecular weight of 399.54 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7108742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).