2-(2-methylpropoxy)quinoline-4-carbothioamide

C14H16N2OS — CID 63886476

IUPAC2-(2-methylpropoxy)quinoline-4-carbothioamide
SMILESCC(C)COc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C14H16N2OS/c1-9(2)8-17-13-7-11(14(15)18)10-5-3-4-6-12(10)16-13/h3-7,9H,8H2,1-2H3,(H2,15,18)
InChIKeyZMVNSZRCPRDGCO-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.90
Rot. Bonds4

About 2-(2-methylpropoxy)quinoline-4-carbothioamide

2-(2-methylpropoxy)quinoline-4-carbothioamide (PubChem CID 63886476) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-(2-methylpropoxy)quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-(2-methylpropoxy)quinoline-4-carbothioamide
PubChem CID63886476
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name2-(2-methylpropoxy)quinoline-4-carbothioamide
SMILESCC(C)COc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C14H16N2OS/c1-9(2)8-17-13-7-11(14(15)18)10-5-3-4-6-12(10)16-13/h3-7,9H,8H2,1-2H3,(H2,15,18)
InChIKeyZMVNSZRCPRDGCO-UHFFFAOYSA-N
XLogP2.90
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.90
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-propan-2-yloxyquinoline-4-carbothioamide
CID 63886477
2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide
CID 79672354
2-(4,4,4-trifluorobutoxy)quinoline-4-carbothioamide
CID 82783382
2-(cyclohexylmethoxy)quinoline-4-carbothioamide
CID 63884367
2-(2-methylpropoxy)quinoline-4-carbonitrile
CID 57354646
2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide
CID 63885526
2-[(1-methyl-1,2,4-triazol-3-yl)oxy]quinoline-4-carbothioamide
CID 106597117
2-(2-methylpentoxy)quinoline-4-carboxylic acid
CID 103283216
2-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide
CID 63886281
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-(2-methylpropoxy)quinoline-4-carboxylate
CID 10044547
2-(methylamino)quinoline-4-carbothioamide
CID 63886082
2-(tert-butylamino)quinoline-4-carbothioamide
CID 63885506

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)quinoline-4-carbothioamide?
The IUPAC name of 2-(2-methylpropoxy)quinoline-4-carbothioamide (CID 63886476) is 2-(2-methylpropoxy)quinoline-4-carbothioamide.
What is the SMILES notation for 2-(2-methylpropoxy)quinoline-4-carbothioamide?
The canonical SMILES for 2-(2-methylpropoxy)quinoline-4-carbothioamide is CC(C)COc1cc(C(N)=S)c2ccccc2n1.
What is the InChIKey of 2-(2-methylpropoxy)quinoline-4-carbothioamide?
The InChIKey is ZMVNSZRCPRDGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-9(2)8-17-13-7-11(14(15)18)10-5-3-4-6-12(10)16-13/h3-7,9H,8H2,1-2H3,(H2,15,18).
What are the key properties of 2-(2-methylpropoxy)quinoline-4-carbothioamide?
2-(2-methylpropoxy)quinoline-4-carbothioamide has a molecular weight of 260.36 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)quinoline-4-carbothioamide is sourced from PubChem (CID 63886476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).