2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide

C16H21N3OS — CID 79672354

IUPAC2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide
SMILESCN(C)C(C)(C)COc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C16H21N3OS/c1-16(2,19(3)4)10-20-14-9-12(15(17)21)11-7-5-6-8-13(11)18-14/h5-9H,10H2,1-4H3,(H2,17,21)
InChIKeyFQQPLZCDPDDRBE-UHFFFAOYSA-N
MW303.43 g/mol
LogP2.59
Rot. Bonds5

About 2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide

2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide (PubChem CID 79672354) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide
PubChem CID79672354
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide
SMILESCN(C)C(C)(C)COc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C16H21N3OS/c1-16(2,19(3)4)10-20-14-9-12(15(17)21)11-7-5-6-8-13(11)18-14/h5-9H,10H2,1-4H3,(H2,17,21)
InChIKeyFQQPLZCDPDDRBE-UHFFFAOYSA-N
XLogP2.59
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carboxylic acid
CID 79672347
2-(2-methylpropoxy)quinoline-4-carbothioamide
CID 63886476
2-[[2-(dimethylamino)-2-methylpropyl]amino]quinoline-4-carbothioamide
CID 63886284
2-(4,4,4-trifluorobutoxy)quinoline-4-carbothioamide
CID 82783382
2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbonitrile
CID 79679288
2-propan-2-yloxyquinoline-4-carbothioamide
CID 63886477
2-(cyclohexylmethoxy)quinoline-4-carbothioamide
CID 63884367
2-(2,2,2-trifluoroethoxy)quinoline-4-carboximidamide
CID 63885310
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-(tert-butylamino)quinoline-4-carbothioamide
CID 63885506
1-[2-(chloromethyl)quinolin-4-yl]oxy-N,N,2-trimethylpropan-2-amine
CID 79680327

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide?
The IUPAC name of 2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide (CID 79672354) is 2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide.
What is the SMILES notation for 2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide?
The canonical SMILES for 2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide is CN(C)C(C)(C)COc1cc(C(N)=S)c2ccccc2n1.
What is the InChIKey of 2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide?
The InChIKey is FQQPLZCDPDDRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-16(2,19(3)4)10-20-14-9-12(15(17)21)11-7-5-6-8-13(11)18-14/h5-9H,10H2,1-4H3,(H2,17,21).
What are the key properties of 2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide?
2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide has a molecular weight of 303.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide is sourced from PubChem (CID 79672354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).