2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium

C22H35N4OS+ — CID 7116735

IUPAC2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
SMILESCC[C@H](C)NC(=S)N(CC[NH+](CC)CC)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C22H34N4OS/c1-6-17(5)23-22(28)26(13-12-25(7-2)8-3)15-19-14-18-11-9-10-16(4)20(18)24-21(19)27/h9-11,14,17H,6-8,12-13,15H2,1-5H3,(H,23,28)(H,24,27)/p+1/t17-/m0/s1
InChIKeyNCTJHZWOKXAODR-KRWDZBQOSA-O
MW403.62 g/mol
LogP2.24
Rot. Bonds9

About 2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium

2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium (PubChem CID 7116735) has the molecular formula C22H35N4OS+ and a molecular weight of 403.62 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
PubChem CID7116735
Molecular FormulaC22H35N4OS+
Molecular Weight403.62 g/mol
Exact Mass403.25
IUPAC Name2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
SMILESCC[C@H](C)NC(=S)N(CC[NH+](CC)CC)Cc1cc2cccc(C)c2[nH]c1=O
InChIInChI=1S/C22H34N4OS/c1-6-17(5)23-22(28)26(13-12-25(7-2)8-3)15-19-14-18-11-9-10-16(4)20(18)24-21(19)27/h9-11,14,17H,6-8,12-13,15H2,1-5H3,(H,23,28)(H,24,27)/p+1/t17-/m0/s1
InChIKeyNCTJHZWOKXAODR-KRWDZBQOSA-O
XLogP2.24
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.62
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium with MolForge

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Related Compounds

3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 7116737
3-[(2R)-butan-2-yl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1166173
3-butan-2-yl-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 3184448
2-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(2-methylpropylcarbamothioyl)amino]ethyl-diethylazanium
CID 7108902
3-[(2S)-butan-2-yl]-1-[(7,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 7116748
2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium
CID 7116725
1-[2-(dimethylamino)ethyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)thiourea
CID 3172494
1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methylpropyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 3449736
2-[furan-2-ylmethylcarbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium
CID 7108742
2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]ethyl-diethylazanium
CID 7108926
1-[2-(dimethylamino)ethyl]-3-[3-(dimethylamino)propyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3172503
3-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(methylcarbamothioyl)amino]propyl-diethylazanium
CID 7116803

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium?
The IUPAC name of 2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium (CID 7116735) is 2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium?
The canonical SMILES for 2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium is CC[C@H](C)NC(=S)N(CC[NH+](CC)CC)Cc1cc2cccc(C)c2[nH]c1=O.
What is the InChIKey of 2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium?
The InChIKey is NCTJHZWOKXAODR-KRWDZBQOSA-O. The full InChI is InChI=1S/C22H34N4OS/c1-6-17(5)23-22(28)26(13-12-25(7-2)8-3)15-19-14-18-11-9-10-16(4)20(18)24-21(19)27/h9-11,14,17H,6-8,12-13,15H2,1-5H3,(H,23,28)(H,24,27)/p+1/t17-/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium?
2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium has a molecular weight of 403.62 g/mol, XLogP of 2.24, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium is sourced from PubChem (CID 7116735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).