2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide

C15H19N3S — CID 63885526

IUPAC2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide
SMILESCC(C)CN(C)c1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C15H19N3S/c1-10(2)9-18(3)14-8-12(15(16)19)11-6-4-5-7-13(11)17-14/h4-8,10H,9H2,1-3H3,(H2,16,19)
InChIKeyNIFABMNXSSFJCS-UHFFFAOYSA-N
MW273.40 g/mol
LogP2.96
Rot. Bonds4

About 2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide

2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide (PubChem CID 63885526) has the molecular formula C15H19N3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide
PubChem CID63885526
Molecular FormulaC15H19N3S
Molecular Weight273.40 g/mol
Exact Mass273.13
IUPAC Name2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide
SMILESCC(C)CN(C)c1cc(C(N)=S)c2ccccc2n1
InChIInChI=1S/C15H19N3S/c1-10(2)9-18(3)14-8-12(15(16)19)11-6-4-5-7-13(11)17-14/h4-8,10H,9H2,1-3H3,(H2,16,19)
InChIKeyNIFABMNXSSFJCS-UHFFFAOYSA-N
XLogP2.96
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.96
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-[cyclopropyl(2-methylpropyl)amino]quinoline-4-carbothioamide
CID 63886281
2-[2-methoxyethyl(methyl)amino]quinoline-4-carbothioamide
CID 63885735
2-[methyl-[(2-methylcyclopropyl)methyl]amino]quinoline-4-carbothioamide
CID 63886121
2-[cyclohexyl(methyl)amino]quinoline-4-carbothioamide
CID 63885147
2-(2-methylpropoxy)quinoline-4-carbothioamide
CID 63886476
2-[[2-(dimethylamino)-2-methylpropyl]amino]quinoline-4-carbothioamide
CID 63886284
2-(methylamino)quinoline-4-carbothioamide
CID 63886082
2-propan-2-yloxyquinoline-4-carbothioamide
CID 63886477
2-[2-(dimethylamino)-2-methylpropoxy]quinoline-4-carbothioamide
CID 79672354
2-(tert-butylamino)quinoline-4-carbothioamide
CID 63885506
3-[(4-carbamothioylquinolin-2-yl)amino]-N,N-dimethylpropanamide
CID 63886113
N,2-dimethyl-N-(2-methylpropyl)quinoline-4-carboxamide
CID 134005837

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide?
The IUPAC name of 2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide (CID 63885526) is 2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide.
What is the SMILES notation for 2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide?
The canonical SMILES for 2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide is CC(C)CN(C)c1cc(C(N)=S)c2ccccc2n1.
What is the InChIKey of 2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide?
The InChIKey is NIFABMNXSSFJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c1-10(2)9-18(3)14-8-12(15(16)19)11-6-4-5-7-13(11)17-14/h4-8,10H,9H2,1-3H3,(H2,16,19).
What are the key properties of 2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide?
2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide has a molecular weight of 273.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-methylpropyl)amino]quinoline-4-carbothioamide is sourced from PubChem (CID 63885526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).