4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide

C16H19N3OS — CID 102957995

IUPAC4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide
SMILESCOC1CCCN(c2c(C(N)=S)cnc3ccccc23)C1
InChIInChI=1S/C16H19N3OS/c1-20-11-5-4-8-19(10-11)15-12-6-2-3-7-14(12)18-9-13(15)16(17)21/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H2,17,21)
InChIKeyFFBPZYUSCVUFHT-UHFFFAOYSA-N
MW301.41 g/mol
LogP2.48
Rot. Bonds3

About 4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide

4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide (PubChem CID 102957995) has the molecular formula C16H19N3OS and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide
PubChem CID102957995
Molecular FormulaC16H19N3OS
Molecular Weight301.41 g/mol
Exact Mass301.12
IUPAC Name4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide
SMILESCOC1CCCN(c2c(C(N)=S)cnc3ccccc23)C1
InChIInChI=1S/C16H19N3OS/c1-20-11-5-4-8-19(10-11)15-12-6-2-3-7-14(12)18-9-13(15)16(17)21/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H2,17,21)
InChIKeyFFBPZYUSCVUFHT-UHFFFAOYSA-N
XLogP2.48
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide?
The IUPAC name of 4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide (CID 102957995) is 4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide.
What is the SMILES notation for 4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide?
The canonical SMILES for 4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide is COC1CCCN(c2c(C(N)=S)cnc3ccccc23)C1.
What is the InChIKey of 4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide?
The InChIKey is FFBPZYUSCVUFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3OS/c1-20-11-5-4-8-19(10-11)15-12-6-2-3-7-14(12)18-9-13(15)16(17)21/h2-3,6-7,9,11H,4-5,8,10H2,1H3,(H2,17,21).
What are the key properties of 4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide?
4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide has a molecular weight of 301.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypiperidin-1-yl)quinoline-3-carbothioamide is sourced from PubChem (CID 102957995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).