2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

C16H20N4S2 — CID 2465482

IUPAC2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESC[C@H]1CCC[C@H](C)N1Cn1nc2sc3ccccc3n2c1=S
InChIInChI=1S/C16H20N4S2/c1-11-6-5-7-12(2)18(11)10-19-16(21)20-13-8-3-4-9-14(13)22-15(20)17-19/h3-4,8-9,11-12H,5-7,10H2,1-2H3/t11-,12-/m0/s1
InChIKeyBWDRHCSBSLPDTB-RYUDHWBXSA-N
MW332.50 g/mol
LogP4.30
Rot. Bonds2

About 2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione

2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (PubChem CID 2465482) has the molecular formula C16H20N4S2 and a molecular weight of 332.50 g/mol. Its IUPAC name is 2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.

Molecular Properties

Compound Name2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
PubChem CID2465482
Molecular FormulaC16H20N4S2
Molecular Weight332.50 g/mol
Exact Mass332.11
IUPAC Name2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione
SMILESC[C@H]1CCC[C@H](C)N1Cn1nc2sc3ccccc3n2c1=S
InChIInChI=1S/C16H20N4S2/c1-11-6-5-7-12(2)18(11)10-19-16(21)20-13-8-3-4-9-14(13)22-15(20)17-19/h3-4,8-9,11-12H,5-7,10H2,1-2H3/t11-,12-/m0/s1
InChIKeyBWDRHCSBSLPDTB-RYUDHWBXSA-N
XLogP4.30
TPSA25.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.50
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The IUPAC name of 2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione (CID 2465482) is 2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione.
What is the SMILES notation for 2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The canonical SMILES for 2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is C[C@H]1CCC[C@H](C)N1Cn1nc2sc3ccccc3n2c1=S.
What is the InChIKey of 2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
The InChIKey is BWDRHCSBSLPDTB-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H20N4S2/c1-11-6-5-7-12(2)18(11)10-19-16(21)20-13-8-3-4-9-14(13)22-15(20)17-19/h3-4,8-9,11-12H,5-7,10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione?
2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione has a molecular weight of 332.50 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,6S)-2,6-dimethylpiperidin-1-yl]methyl]-[1,2,4]triazolo[3,4-b][1,3]benzothiazole-1-thione is sourced from PubChem (CID 2465482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).