2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium

C20H31N4OS+ — CID 7116725

IUPAC2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium
SMILESCC[C@H](C)NC(=S)N(CC[NH+](C)C)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C20H30N4OS/c1-6-15(3)21-20(26)24(10-9-23(4)5)13-17-12-16-11-14(2)7-8-18(16)22-19(17)25/h7-8,11-12,15H,6,9-10,13H2,1-5H3,(H,21,26)(H,22,25)/p+1/t15-/m0/s1
InChIKeyOVYDOXHQJRSITP-HNNXBMFYSA-O
MW375.56 g/mol
LogP1.46
Rot. Bonds7

About 2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium

2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium (PubChem CID 7116725) has the molecular formula C20H31N4OS+ and a molecular weight of 375.56 g/mol. Its IUPAC name is 2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium
PubChem CID7116725
Molecular FormulaC20H31N4OS+
Molecular Weight375.56 g/mol
Exact Mass375.22
IUPAC Name2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium
SMILESCC[C@H](C)NC(=S)N(CC[NH+](C)C)Cc1cc2cc(C)ccc2[nH]c1=O
InChIInChI=1S/C20H30N4OS/c1-6-15(3)21-20(26)24(10-9-23(4)5)13-17-12-16-11-14(2)7-8-18(16)22-19(17)25/h7-8,11-12,15H,6,9-10,13H2,1-5H3,(H,21,26)(H,22,25)/p+1/t15-/m0/s1
InChIKeyOVYDOXHQJRSITP-HNNXBMFYSA-O
XLogP1.46
TPSA52.57 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 51.46
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-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium with MolForge

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Launch Full Analysis

Related Compounds

3-[[(2R)-butan-2-yl]carbamothioyl-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7116751
dimethyl-[2-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(phenylcarbamoyl)amino]ethyl]azanium
CID 7141144
2-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl-[(3-methylphenyl)carbamothioyl]amino]ethyl-dimethylazanium
CID 6970285
2-[[(2S)-butan-2-yl]carbamothioyl-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-diethylazanium
CID 7116735
3-[(2R)-butan-2-yl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 28605571
3-butan-2-yl-1-[3-(dimethylamino)propyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]thiourea
CID 3184526
1-[2-(dimethylamino)ethyl]-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methylphenyl)thiourea
CID 1166152
dimethyl-[3-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl-(phenylcarbamoyl)amino]propyl]azanium
CID 7141150
3-[ethylcarbamothioyl-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl-dimethylazanium
CID 7116775
diethyl-[2-[furan-2-ylmethylcarbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl]azanium
CID 7108849
1-cyclopentyl-3-ethyl-1-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 863738
N-ethyl-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 947723

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium (CID 7116725) is 2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium is CC[C@H](C)NC(=S)N(CC[NH+](C)C)Cc1cc2cc(C)ccc2[nH]c1=O.
What is the InChIKey of 2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium?
The InChIKey is OVYDOXHQJRSITP-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H30N4OS/c1-6-15(3)21-20(26)24(10-9-23(4)5)13-17-12-16-11-14(2)7-8-18(16)22-19(17)25/h7-8,11-12,15H,6,9-10,13H2,1-5H3,(H,21,26)(H,22,25)/p+1/t15-/m0/s1.
What are the key properties of 2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium?
2-[[(2S)-butan-2-yl]carbamothioyl-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium has a molecular weight of 375.56 g/mol, XLogP of 1.46, 7 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-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7116725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).