2-(tert-butylamino)quinoline-4-carbothioamide

C14H17N3S — CID 63885506

IUPAC2-(tert-butylamino)quinoline-4-carbothioamide
SMILESCC(C)(C)Nc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C14H17N3S/c1-14(2,3)17-12-8-10(13(15)18)9-6-4-5-7-11(9)16-12/h4-8H,1-3H3,(H2,15,18)(H,16,17)
InChIKeyDUWATGVMMWHDHK-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.08
Rot. Bonds2

About 2-(tert-butylamino)quinoline-4-carbothioamide

2-(tert-butylamino)quinoline-4-carbothioamide (PubChem CID 63885506) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-(tert-butylamino)quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-(tert-butylamino)quinoline-4-carbothioamide
PubChem CID63885506
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-(tert-butylamino)quinoline-4-carbothioamide
SMILESCC(C)(C)Nc1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C14H17N3S/c1-14(2,3)17-12-8-10(13(15)18)9-6-4-5-7-11(9)16-12/h4-8H,1-3H3,(H2,15,18)(H,16,17)
InChIKeyDUWATGVMMWHDHK-UHFFFAOYSA-N
XLogP3.08
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.08
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-(2-methylbutan-2-ylamino)quinoline-4-carbothioamide
CID 63885317
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-methylcyclohexyl)amino]quinoline-4-carbothioamide
CID 63885335
2-(4-methoxybutylamino)quinoline-4-carbothioamide
CID 63886112
2-(2-iodoanilino)quinoline-4-carbothioamide
CID 63885519
2-[(1-methylcyclohexyl)amino]quinoline-4-carbothioamide
CID 63886115
3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide
CID 63886113
2-[(4-methyl-1,3-thiazol-2-yl)methylamino]quinoline-4-carbothioamide
CID 63886101
2-[(5-methyl-1,3-thiazol-2-yl)amino]quinoline-4-carbothioamide
CID 63885150
2-(1,2-oxazol-5-ylmethylamino)quinoline-4-carbothioamide
CID 106418218

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)quinoline-4-carbothioamide?
The IUPAC name of 2-(tert-butylamino)quinoline-4-carbothioamide (CID 63885506) is 2-(tert-butylamino)quinoline-4-carbothioamide.
What is the SMILES notation for 2-(tert-butylamino)quinoline-4-carbothioamide?
The canonical SMILES for 2-(tert-butylamino)quinoline-4-carbothioamide is CC(C)(C)Nc1cc(C(N)=S)c2ccccc2n1.
What is the InChIKey of 2-(tert-butylamino)quinoline-4-carbothioamide?
The InChIKey is DUWATGVMMWHDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-14(2,3)17-12-8-10(13(15)18)9-6-4-5-7-11(9)16-12/h4-8H,1-3H3,(H2,15,18)(H,16,17).
What are the key properties of 2-(tert-butylamino)quinoline-4-carbothioamide?
2-(tert-butylamino)quinoline-4-carbothioamide has a molecular weight of 259.38 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)quinoline-4-carbothioamide is sourced from PubChem (CID 63885506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).