2-propan-2-yloxyquinoline-4-carbothioamide

C13H14N2OS — CID 63886477

IUPAC2-propan-2-yloxyquinoline-4-carbothioamide
SMILESCC(C)Oc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C13H14N2OS/c1-8(2)16-12-7-10(13(14)17)9-5-3-4-6-11(9)15-12/h3-8H,1-2H3,(H2,14,17)
InChIKeyYWRYQYUIUYCMPP-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.66
Rot. Bonds3

About 2-propan-2-yloxyquinoline-4-carbothioamide

2-propan-2-yloxyquinoline-4-carbothioamide (PubChem CID 63886477) has the molecular formula C13H14N2OS and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-propan-2-yloxyquinoline-4-carbothioamide.

Molecular Properties

Compound Name2-propan-2-yloxyquinoline-4-carbothioamide
PubChem CID63886477
Molecular FormulaC13H14N2OS
Molecular Weight246.34 g/mol
Exact Mass246.08
IUPAC Name2-propan-2-yloxyquinoline-4-carbothioamide
SMILESCC(C)Oc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C13H14N2OS/c1-8(2)16-12-7-10(13(14)17)9-5-3-4-6-11(9)15-12/h3-8H,1-2H3,(H2,14,17)
InChIKeyYWRYQYUIUYCMPP-UHFFFAOYSA-N
XLogP2.66
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylpropoxy)quinoline-4-carbothioamide
CID 63886476
2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide
CID 79672354
2-(4,4,4-trifluorobutoxy)quinoline-4-carbothioamide
CID 82783382
2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide
CID 106597117
2-(methylamino)quinoline-4-carbothioamide
CID 63886082
2-(tert-butylamino)quinoline-4-carbothioamide
CID 63885506
2-(cyclohexylmethoxy)quinoline-4-carbothioamide
CID 63884367
2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide
CID 63885526
2-methyl-8-propan-2-yloxyquinoline-4-carbothioamide
CID 82574267
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-propan-2-yloxyquinoline-4-carboxylate
CID 10473328
2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide
CID 63885317
2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide
CID 63885147

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxyquinoline-4-carbothioamide?
The IUPAC name of 2-propan-2-yloxyquinoline-4-carbothioamide (CID 63886477) is 2-propan-2-yloxyquinoline-4-carbothioamide.
What is the SMILES notation for 2-propan-2-yloxyquinoline-4-carbothioamide?
The canonical SMILES for 2-propan-2-yloxyquinoline-4-carbothioamide is CC(C)Oc1cc(C(N)=S)c2ccccc2n1.
What is the InChIKey of 2-propan-2-yloxyquinoline-4-carbothioamide?
The InChIKey is YWRYQYUIUYCMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS/c1-8(2)16-12-7-10(13(14)17)9-5-3-4-6-11(9)15-12/h3-8H,1-2H3,(H2,14,17).
What are the key properties of 2-propan-2-yloxyquinoline-4-carbothioamide?
2-propan-2-yloxyquinoline-4-carbothioamide has a molecular weight of 246.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxyquinoline-4-carbothioamide is sourced from PubChem (CID 63886477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).