2-(4-methoxybutylamino)quinoline-4-carbothioamide

C15H19N3OS — CID 63886112

IUPAC2-(4-methoxybutylamino)quinoline-4-carbothioamide
SMILESCOCCCCNc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C15H19N3OS/c1-19-9-5-4-8-17-14-10-12(15(16)20)11-6-2-3-7-13(11)18-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,16,20)(H,17,18)
InChIKeyLDWNTMHNBUZVQG-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.71
Rot. Bonds7

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

2-(4-methoxybutylamino)quinoline-4-carbothioamide (PubChem CID 63886112) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-(4-methoxybutylamino)quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-(4-methoxybutylamino)quinoline-4-carbothioamide
PubChem CID63886112
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name2-(4-methoxybutylamino)quinoline-4-carbothioamide
SMILESCOCCCCNc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C15H19N3OS/c1-19-9-5-4-8-17-14-10-12(15(16)20)11-6-2-3-7-13(11)18-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,16,20)(H,17,18)
InChIKeyLDWNTMHNBUZVQG-UHFFFAOYSA-N
XLogP2.71
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)quinoline-4-carbothioamide
CID 63886082
3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide
CID 63886113
2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide
CID 63885317
2-(tert-butylamino)quinoline-4-carbothioamide
CID 63885506
2-[[2-(dimethylamino)-2-methylpropyl]amino]quinoline-4-carbothioamide
CID 63886284
3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 106277562
2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide
CID 63884768
N-(2-methoxyethyl)-2-(propylamino)quinoline-4-carboxamide
CID 62170948
2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide
CID 63885735
2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide
CID 63886101
2-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648
ethyl 3-[(4-carbamoylquinolin-2-yl)amino]propanoate
CID 63885421

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutylamino)quinoline-4-carbothioamide?
The IUPAC name of 2-(4-methoxybutylamino)quinoline-4-carbothioamide (CID 63886112) is 2-(4-methoxybutylamino)quinoline-4-carbothioamide.
What is the SMILES notation for 2-(4-methoxybutylamino)quinoline-4-carbothioamide?
The canonical SMILES for 2-(4-methoxybutylamino)quinoline-4-carbothioamide is COCCCCNc1cc(C(N)=S)c2ccccc2n1.
What is the InChIKey of 2-(4-methoxybutylamino)quinoline-4-carbothioamide?
The InChIKey is LDWNTMHNBUZVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-19-9-5-4-8-17-14-10-12(15(16)20)11-6-2-3-7-13(11)18-14/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,16,20)(H,17,18).
What are the key properties of 2-(4-methoxybutylamino)quinoline-4-carbothioamide?
2-(4-methoxybutylamino)quinoline-4-carbothioamide has a molecular weight of 289.40 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutylamino)quinoline-4-carbothioamide is sourced from PubChem (CID 63886112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).