2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide

C15H19N3S — CID 63885317

IUPAC2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide
SMILESCCC(C)(C)Nc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C15H19N3S/c1-4-15(2,3)18-13-9-11(14(16)19)10-7-5-6-8-12(10)17-13/h5-9H,4H2,1-3H3,(H2,16,19)(H,17,18)
InChIKeyCJKZUUTWWICCCD-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.47
Rot. Bonds4

About 2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide

2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide (PubChem CID 63885317) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide
PubChem CID63885317
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide
SMILESCCC(C)(C)Nc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C15H19N3S/c1-4-15(2,3)18-13-9-11(14(16)19)10-7-5-6-8-12(10)17-13/h5-9H,4H2,1-3H3,(H2,16,19)(H,17,18)
InChIKeyCJKZUUTWWICCCD-UHFFFAOYSA-N
XLogP3.47
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(tert-butylamino)quinoline-4-carbothioamide
CID 63885506
2-(methylamino)quinoline-4-carbothioamide
CID 63886082
3-[(4-carbamothioylquinolin-2-yl)amino]-2,2-dimethylpropanamide
CID 106277562
2-[[2-(dimethylamino)-2-methylpropyl]amino]quinoline-4-carbothioamide
CID 63886284
2-(4-methoxybutylamino)quinoline-4-carbothioamide
CID 63886112
3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide
CID 63886113
2-[2-(1,3-thiazol-2-yl)ethylamino]quinoline-4-carbothioamide
CID 63884768
2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide
CID 63886101
2-(ethylamino)-N-(2-methylbutan-2-yl)quinoline-4-carboxamide
CID 62173209
2-[(4-methylcyclohexyl)amino]quinoline-4-carbothioamide
CID 63885335
2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide
CID 106418218
2-(2-iodoanilino)quinoline-4-carbothioamide
CID 63885519

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide?
The IUPAC name of 2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide (CID 63885317) is 2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide.
What is the SMILES notation for 2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide?
The canonical SMILES for 2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide is CCC(C)(C)Nc1cc(C(N)=S)c2ccccc2n1.
What is the InChIKey of 2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide?
The InChIKey is CJKZUUTWWICCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-4-15(2,3)18-13-9-11(14(16)19)10-7-5-6-8-12(10)17-13/h5-9H,4H2,1-3H3,(H2,16,19)(H,17,18).
What are the key properties of 2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide?
2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide has a molecular weight of 273.40 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide is sourced from PubChem (CID 63885317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).