3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium

C23H35N4O2S+ — CID 7108370

IUPAC3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
SMILESCc1cc(C)c2cc(CN(C[C@H]3CCCO3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1
InChIInChI=1S/C23H34N4O2S/c1-16-11-17(2)20-13-18(22(28)25-21(20)12-16)14-27(15-19-7-5-10-29-19)23(30)24-8-6-9-26(3)4/h11-13,19H,5-10,14-15H2,1-4H3,(H,24,30)(H,25,28)/p+1/t19-/m1/s1
InChIKeyABVQMLTWBDOZRL-LJQANCHMSA-O
MW431.63 g/mol
LogP1.54
Rot. Bonds8

About 3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium

3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium (PubChem CID 7108370) has the molecular formula C23H35N4O2S+ and a molecular weight of 431.63 g/mol. Its IUPAC name is 3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
PubChem CID7108370
Molecular FormulaC23H35N4O2S+
Molecular Weight431.63 g/mol
Exact Mass431.25
IUPAC Name3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
SMILESCc1cc(C)c2cc(CN(C[C@H]3CCCO3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1
InChIInChI=1S/C23H34N4O2S/c1-16-11-17(2)20-13-18(22(28)25-21(20)12-16)14-27(15-19-7-5-10-29-19)23(30)24-8-6-9-26(3)4/h11-13,19H,5-10,14-15H2,1-4H3,(H,24,30)(H,25,28)/p+1/t19-/m1/s1
InChIKeyABVQMLTWBDOZRL-LJQANCHMSA-O
XLogP1.54
TPSA61.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 51.54
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'}

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Related Compounds

3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2S)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7108211
3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7108213
3-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7116789
3-cyclohexyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1133934
3-butyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108415
1-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-ethoxypropyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7116523
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462490
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]thiophene-2-carboxamide
CID 1453893
1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-bis[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1374732
3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462485
2-[butylcarbamothioyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7108923
2-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-dimethylazanium
CID 7108788

Frequently Asked Questions

What is the IUPAC name of 3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium (CID 7108370) is 3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium is Cc1cc(C)c2cc(CN(C[C@H]3CCCO3)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium?
The InChIKey is ABVQMLTWBDOZRL-LJQANCHMSA-O. The full InChI is InChI=1S/C23H34N4O2S/c1-16-11-17(2)20-13-18(22(28)25-21(20)12-16)14-27(15-19-7-5-10-29-19)23(30)24-8-6-9-26(3)4/h11-13,19H,5-10,14-15H2,1-4H3,(H,24,30)(H,25,28)/p+1/t19-/m1/s1.
What are the key properties of 3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium?
3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium has a molecular weight of 431.63 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7108370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).