3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium

C23H35N4O2S+ — CID 7108213

IUPAC3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
SMILESCCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCC[NH+](C)C)cc2c1
InChIInChI=1S/C23H34N4O2S/c1-4-17-8-9-21-18(13-17)14-19(22(28)25-21)15-27(16-20-7-5-12-29-20)23(30)24-10-6-11-26(2)3/h8-9,13-14,20H,4-7,10-12,15-16H2,1-3H3,(H,24,30)(H,25,28)/p+1/t20-/m1/s1
InChIKeySDDKYFSKYOZOBP-HXUWFJFHSA-O
MW431.63 g/mol
LogP1.48
Rot. Bonds9

About 3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium

3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium (PubChem CID 7108213) has the molecular formula C23H35N4O2S+ and a molecular weight of 431.63 g/mol. Its IUPAC name is 3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
PubChem CID7108213
Molecular FormulaC23H35N4O2S+
Molecular Weight431.63 g/mol
Exact Mass431.25
IUPAC Name3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
SMILESCCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCC[NH+](C)C)cc2c1
InChIInChI=1S/C23H34N4O2S/c1-4-17-8-9-21-18(13-17)14-19(22(28)25-21)15-27(16-20-7-5-12-29-20)23(30)24-10-6-11-26(2)3/h8-9,13-14,20H,4-7,10-12,15-16H2,1-3H3,(H,24,30)(H,25,28)/p+1/t20-/m1/s1
InChIKeySDDKYFSKYOZOBP-HXUWFJFHSA-O
XLogP1.48
TPSA61.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 51.48
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-[[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium
CID 7108370
3-cyclohexyl-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169379
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169377
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1133667
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-hydroxypropyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7108189
3-(2,4-dimethylphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1141900
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1134254
3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1169356
3-(4-ethoxyphenyl)-1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3170371
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]thiourea
CID 1169368
3-butyl-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 7108415

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium (CID 7108213) is 3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium is CCc1ccc2[nH]c(=O)c(CN(C[C@H]3CCCO3)C(=S)NCCC[NH+](C)C)cc2c1.
What is the InChIKey of 3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium?
The InChIKey is SDDKYFSKYOZOBP-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H34N4O2S/c1-4-17-8-9-21-18(13-17)14-19(22(28)25-21)15-27(16-20-7-5-12-29-20)23(30)24-10-6-11-26(2)3/h8-9,13-14,20H,4-7,10-12,15-16H2,1-3H3,(H,24,30)(H,25,28)/p+1/t20-/m1/s1.
What are the key properties of 3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium?
3-[[(6-ethyl-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 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[[(2R)-oxolan-2-yl]methyl]carbamothioyl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7108213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).