2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide

C16H20N2O2S — CID 115942067

IUPAC2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide
SMILESCC(C)(C)OCCOc1nc2ccccc2cc1C(N)=S
InChIInChI=1S/C16H20N2O2S/c1-16(2,3)20-9-8-19-15-12(14(17)21)10-11-6-4-5-7-13(11)18-15/h4-7,10H,8-9H2,1-3H3,(H2,17,21)
InChIKeyAIEDZABIHFTHPN-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.06
Rot. Bonds5

About 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide

2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide (PubChem CID 115942067) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide
PubChem CID115942067
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide
SMILESCC(C)(C)OCCOc1nc2ccccc2cc1C(N)=S
InChIInChI=1S/C16H20N2O2S/c1-16(2,3)20-9-8-19-15-12(14(17)21)10-11-6-4-5-7-13(11)18-15/h4-7,10H,8-9H2,1-3H3,(H2,17,21)
InChIKeyAIEDZABIHFTHPN-UHFFFAOYSA-N
XLogP3.06
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(4,4,4-trifluorobutoxy)quinoline-3-carbothioamide
CID 82782352
5-methyl-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenecarbothioamide
CID 114017189
2-[(2-methoxy-2-methylpropyl)amino]quinoline-3-carbothioamide
CID 104761836
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 115942033
N'-hydroxy-2-[(2-methylpropan-2-yl)oxy]quinoline-3-carboximidamide
CID 77034292
2-(2-cyclopropylethoxy)-N'-hydroxyquinoline-3-carboximidamide
CID 106201905
N'-hydroxy-2-(2,2,2-trifluoroethoxy)quinoline-3-carboximidamide
CID 77025099
2-(2-cyclopropylethoxy)quinoline-3-carboximidamide
CID 106202032
[1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]isoquinolin-3-yl]methanol
CID 115942389
acridine-1-carbothioamide
CID 154008733
2-(cyclopropylmethoxy)quinoline-3-carboxamide
CID 154066265
2-[2-(dimethylamino)-2-methylpropoxy]quinoline-3-carboxylic acid
CID 79670055

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide (CID 115942067) is 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide is CC(C)(C)OCCOc1nc2ccccc2cc1C(N)=S.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide?
The InChIKey is AIEDZABIHFTHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-16(2,3)20-9-8-19-15-12(14(17)21)10-11-6-4-5-7-13(11)18-15/h4-7,10H,8-9H2,1-3H3,(H2,17,21).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide?
2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide has a molecular weight of 304.42 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]quinoline-3-carbothioamide is sourced from PubChem (CID 115942067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).