2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide

C16H20N4S — CID 63884948

IUPAC2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide
SMILESCC1CN(c2cc(C(N)=S)c3ccccc3n2)CCN1C
InChIInChI=1S/C16H20N4S/c1-11-10-20(8-7-19(11)2)15-9-13(16(17)21)12-5-3-4-6-14(12)18-15/h3-6,9,11H,7-8,10H2,1-2H3,(H2,17,21)
InChIKeyYKRSDMDRDWEHLP-UHFFFAOYSA-N
MW300.43 g/mol
LogP2.01
Rot. Bonds2

About 2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide

2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide (PubChem CID 63884948) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is 2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide.

Molecular Properties

Compound Name2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide
PubChem CID63884948
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide
SMILESCC1CN(c2cc(C(N)=S)c3ccccc3n2)CCN1C
InChIInChI=1S/C16H20N4S/c1-11-10-20(8-7-19(11)2)15-9-13(16(17)21)12-5-3-4-6-14(12)18-15/h3-6,9,11H,7-8,10H2,1-2H3,(H2,17,21)
InChIKeyYKRSDMDRDWEHLP-UHFFFAOYSA-N
XLogP2.01
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethylpiperidin-1-yl)quinoline-4-carbothioamide
CID 63885900
2-(3-hydroxypiperidin-1-yl)quinoline-4-carbothioamide
CID 63885913
2-(3,5-dimethylpiperazin-1-yl)quinoline-4-carboxamide
CID 63884867
2-[(3S)-3-hydroxypiperidin-1-yl]quinoline-4-carboxamide
CID 94022780
[4-(3,4-dimethylpiperazin-1-yl)quinolin-2-yl]methanamine
CID 63620935
[4-(3,4-dimethylpiperazin-1-yl)quinazolin-2-yl]hydrazine
CID 80909446
2-piperidin-1-ylquinoline-4-carboxamide
CID 22481833
2-(1,2,4-triazol-1-yl)quinoline-4-carbothioamide
CID 63886123
2-(3,4-dihydroxypyrrolidin-1-yl)-N'-hydroxyquinoline-4-carboximidamide
CID 136766529
2-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]quinoline-4-carboxamide
CID 154817068
2-(4-benzoylpiperazin-1-yl)quinoline-4-carboxamide
CID 146039796
2-(3-methoxypyrrolidin-1-yl)quinoline-4-carboxylic acid
CID 103534285

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide?
The IUPAC name of 2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide (CID 63884948) is 2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide.
What is the SMILES notation for 2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide?
The canonical SMILES for 2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide is CC1CN(c2cc(C(N)=S)c3ccccc3n2)CCN1C.
What is the InChIKey of 2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide?
The InChIKey is YKRSDMDRDWEHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S/c1-11-10-20(8-7-19(11)2)15-9-13(16(17)21)12-5-3-4-6-14(12)18-15/h3-6,9,11H,7-8,10H2,1-2H3,(H2,17,21).
What are the key properties of 2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide?
2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide has a molecular weight of 300.43 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylpiperazin-1-yl)quinoline-4-carbothioamide is sourced from PubChem (CID 63884948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).