4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione

C12H14N2S2 — CID 19873787

IUPAC4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2c(N3CCCCC3)cccc2s1
InChIInChI=1S/C12H14N2S2/c15-12-13-11-9(5-4-6-10(11)16-12)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2,(H,13,15)
InChIKeyGLPZIRQGEFTKDK-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.95
Rot. Bonds1

About 4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione

4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione (PubChem CID 19873787) has the molecular formula C12H14N2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione
PubChem CID19873787
Molecular FormulaC12H14N2S2
Molecular Weight250.39 g/mol
Exact Mass250.06
IUPAC Name4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2c(N3CCCCC3)cccc2s1
InChIInChI=1S/C12H14N2S2/c15-12-13-11-9(5-4-6-10(11)16-12)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2,(H,13,15)
InChIKeyGLPZIRQGEFTKDK-UHFFFAOYSA-N
XLogP3.95
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-piperidin-1-yl-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione (CID 19873787) is 4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione is S=c1[nH]c2c(N3CCCCC3)cccc2s1.
What is the InChIKey of 4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione?
The InChIKey is GLPZIRQGEFTKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2S2/c15-12-13-11-9(5-4-6-10(11)16-12)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2,(H,13,15).
What are the key properties of 4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione?
4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione has a molecular weight of 250.39 g/mol, XLogP of 3.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 19873787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).