3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium

C22H29N4O2S+ — CID 7107874

IUPAC3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCC[NH+](C)C)cc2c1
InChIInChI=1S/C22H28N4O2S/c1-16-7-8-20-17(12-16)13-18(21(27)24-20)14-26(15-19-6-4-11-28-19)22(29)23-9-5-10-25(2)3/h4,6-8,11-13H,5,9-10,14-15H2,1-3H3,(H,23,29)(H,24,27)/p+1
InChIKeyMKCWCOOYXAZLSB-UHFFFAOYSA-O
MW413.57 g/mol
LogP1.84
Rot. Bonds8

About 3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium

3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium (PubChem CID 7107874) has the molecular formula C22H29N4O2S+ and a molecular weight of 413.57 g/mol. Its IUPAC name is 3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium
PubChem CID7107874
Molecular FormulaC22H29N4O2S+
Molecular Weight413.57 g/mol
Exact Mass413.20
IUPAC Name3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium
SMILESCc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCC[NH+](C)C)cc2c1
InChIInChI=1S/C22H28N4O2S/c1-16-7-8-20-17(12-16)13-18(21(27)24-20)14-26(15-19-6-4-11-28-19)22(29)23-9-5-10-25(2)3/h4,6-8,11-13H,5,9-10,14-15H2,1-3H3,(H,23,29)(H,24,27)/p+1
InChIKeyMKCWCOOYXAZLSB-UHFFFAOYSA-O
XLogP1.84
TPSA65.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

1-(furan-2-ylmethyl)-3-(3-methoxypropyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3169181
3-[[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)carbamothioyl]amino]propyl-dimethylazanium
CID 7108454
3-ethyl-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1176871
3-(2,4-dimethylphenyl)-1-(furan-2-ylmethyl)-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1141828
3-[3-(dimethylamino)propyl]-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 3170299
diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium
CID 7108849
3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 1140986
3-[3-(diethylamino)propyl]-1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 3171420
3-butyl-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)thiourea
CID 3171360
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-oxo-5H-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]thiourea
CID 3175595
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 3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium (CID 7107874) is 3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium is Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)C(=S)NCCC[NH+](C)C)cc2c1.
What is the InChIKey of 3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium?
The InChIKey is MKCWCOOYXAZLSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N4O2S/c1-16-7-8-20-17(12-16)13-18(21(27)24-20)14-26(15-19-6-4-11-28-19)22(29)23-9-5-10-25(2)3/h4,6-8,11-13H,5,9-10,14-15H2,1-3H3,(H,23,29)(H,24,27)/p+1.
What are the key properties of 3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium?
3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium has a molecular weight of 413.57 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[furan-2-ylmethyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]carbamothioyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7107874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).