2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide

C15H19N3OS — CID 104761836

IUPAC2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide
SMILESCOC(C)(C)CNc1nc2ccccc2cc1C(N)=S
InChIInChI=1S/C15H19N3OS/c1-15(2,19-3)9-17-14-11(13(16)20)8-10-6-4-5-7-12(10)18-14/h4-8H,9H2,1-3H3,(H2,16,20)(H,17,18)
InChIKeyWUKZEATZQKRENW-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.71
Rot. Bonds5

About 2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide

2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide (PubChem CID 104761836) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide.

Molecular Properties

Compound Name2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide
PubChem CID104761836
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide
SMILESCOC(C)(C)CNc1nc2ccccc2cc1C(N)=S
InChIInChI=1S/C15H19N3OS/c1-15(2,19-3)9-17-14-11(13(16)20)8-10-6-4-5-7-12(10)18-14/h4-8H,9H2,1-3H3,(H2,16,20)(H,17,18)
InChIKeyWUKZEATZQKRENW-UHFFFAOYSA-N
XLogP2.71
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methoxy-2-methylpropyl)amino]pyridazine-4-carbothioamide
CID 104761839
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide
CID 115942067
2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide
CID 82782352
4-[(2-methoxy-2-methylpropyl)amino]benzenecarbothioamide
CID 104761829
3-[(3-cyanoquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 103736415
acridine-1-carbothioamide
CID 154008733
N-(2-methoxy-2-methylpropyl)-1H-benzimidazol-2-amine
CID 115865687
3-[(2-methoxy-2-methylpropyl)amino]pyridazine-4-carboxylic acid
CID 104765960
3-N-(2-ethoxy-2-methylpropyl)quinoxaline-2,3-diamine
CID 102987528
2-(2,2-dimethylbutylamino)-6-methylpyridine-3-carbothioamide
CID 103461825
3-(2,2-dimethylpropylamino)pyridazine-4-carbothioamide
CID 80512264
3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 106277562

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide?
The IUPAC name of 2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide (CID 104761836) is 2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide.
What is the SMILES notation for 2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide?
The canonical SMILES for 2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide is COC(C)(C)CNc1nc2ccccc2cc1C(N)=S.
What is the InChIKey of 2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide?
The InChIKey is WUKZEATZQKRENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-15(2,19-3)9-17-14-11(13(16)20)8-10-6-4-5-7-12(10)18-14/h4-8H,9H2,1-3H3,(H2,16,20)(H,17,18).
What are the key properties of 2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide?
2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide has a molecular weight of 289.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide is sourced from PubChem (CID 104761836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).