3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine

C13H18N2OS2 — CID 6454576

IUPAC3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine
SMILESCC1CNCC(C)O1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C6H13NO/c9-7-8-5-3-1-2-4-6(5)10-7;1-5-3-7-4-6(2)8-5/h1-4H,(H,8,9);5-7H,3-4H2,1-2H3
InChIKeyVWSHQXJQGDLFLX-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.34
Rot. Bonds

About 3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine

3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine (PubChem CID 6454576) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine
PubChem CID6454576
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine
SMILESCC1CNCC(C)O1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C6H13NO/c9-7-8-5-3-1-2-4-6(5)10-7;1-5-3-7-4-6(2)8-5/h1-4H,(H,8,9);5-7H,3-4H2,1-2H3
InChIKeyVWSHQXJQGDLFLX-UHFFFAOYSA-N
XLogP3.34
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
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 3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine (CID 6454576) is 3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine is CC1CNCC(C)O1.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine?
The InChIKey is VWSHQXJQGDLFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C6H13NO/c9-7-8-5-3-1-2-4-6(5)10-7;1-5-3-7-4-6(2)8-5/h1-4H,(H,8,9);5-7H,3-4H2,1-2H3.
What are the key properties of 3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine?
3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine has a molecular weight of 282.43 g/mol, XLogP of 3.34, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;2,6-dimethylmorpholine is sourced from PubChem (CID 6454576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).