4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide

C16H21N3S — CID 43669646

IUPAC4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide
SMILESCCC(C)CN(C)c1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C16H21N3S/c1-4-11(2)10-19(3)15-12-7-5-6-8-14(12)18-9-13(15)16(17)20/h5-9,11H,4,10H2,1-3H3,(H2,17,20)
InChIKeyHDOXPGRHPSAUNV-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.35
Rot. Bonds5

About 4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide

4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide (PubChem CID 43669646) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide
PubChem CID43669646
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide
SMILESCCC(C)CN(C)c1c(C(N)=S)cnc2ccccc12
InChIInChI=1S/C16H21N3S/c1-4-11(2)10-19(3)15-12-7-5-6-8-14(12)18-9-13(15)16(17)20/h5-9,11H,4,10H2,1-3H3,(H2,17,20)
InChIKeyHDOXPGRHPSAUNV-UHFFFAOYSA-N
XLogP3.35
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.35
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

4-[ethyl(propan-2-yl)amino]quinoline-3-carbothioamide
CID 43669634
4-[ethyl(2-methylpropyl)amino]quinoline-3-carbothioamide
CID 43669643
4-(dimethylamino)quinoline-3-carbothioamide
CID 43669612
methyl 2-[(3-carbamothioylquinolin-4-yl)-methylamino]acetate
CID 43669616
4-[cyclobutylmethyl(methyl)amino]quinoline-3-carbothioamide
CID 62860117
4-[methyl(thiophen-3-ylmethyl)amino]quinoline-3-carbothioamide
CID 43669662
4-(butan-2-ylamino)quinoline-3-carbothioamide
CID 43669556
4-[butyl(ethyl)amino]quinoline-3-carbothioamide
CID 43669583
2-[(3-carbamoylquinolin-4-yl)-methylamino]acetic acid
CID 43669305
4-[methyl(2-methylbutyl)amino]cinnoline-3-carboxylic acid
CID 64624572
4-[cyclopropyl(propyl)amino]quinoline-3-carbothioamide
CID 43669639
4-[butan-2-yl(methyl)amino]-N'-hydroxyquinoline-3-carboximidamide
CID 43669797

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide?
The IUPAC name of 4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide (CID 43669646) is 4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide.
What is the SMILES notation for 4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide?
The canonical SMILES for 4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide is CCC(C)CN(C)c1c(C(N)=S)cnc2ccccc12.
What is the InChIKey of 4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide?
The InChIKey is HDOXPGRHPSAUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-4-11(2)10-19(3)15-12-7-5-6-8-14(12)18-9-13(15)16(17)20/h5-9,11H,4,10H2,1-3H3,(H2,17,20).
What are the key properties of 4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide?
4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide has a molecular weight of 287.43 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-methylbutyl)amino]quinoline-3-carbothioamide is sourced from PubChem (CID 43669646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).