6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene

C20H26N2OS2 — CID 67562879

IUPAC6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene
SMILESCCN(CC)CCOc1ccc2[nH]c(=S)sc2c1.Cc1ccccc1
InChIInChI=1S/C13H18N2OS2.C7H8/c1-3-15(4-2)7-8-16-10-5-6-11-12(9-10)18-13(17)14-11;1-7-5-3-2-4-6-7/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,17);2-6H,1H3
InChIKeyXYUBPBIUSZZYET-UHFFFAOYSA-N
MW374.58 g/mol
LogP5.67
Rot. Bonds6

About 6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene

6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene (PubChem CID 67562879) has the molecular formula C20H26N2OS2 and a molecular weight of 374.58 g/mol. Its IUPAC name is 6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene.

Molecular Properties

Compound Name6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene
PubChem CID67562879
Molecular FormulaC20H26N2OS2
Molecular Weight374.58 g/mol
Exact Mass374.15
IUPAC Name6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene
SMILESCCN(CC)CCOc1ccc2[nH]c(=S)sc2c1.Cc1ccccc1
InChIInChI=1S/C13H18N2OS2.C7H8/c1-3-15(4-2)7-8-16-10-5-6-11-12(9-10)18-13(17)14-11;1-7-5-3-2-4-6-7/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,17);2-6H,1H3
InChIKeyXYUBPBIUSZZYET-UHFFFAOYSA-N
XLogP5.67
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.58
LogP ≤ 55.67
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 6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene?
The IUPAC name of 6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene (CID 67562879) is 6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene.
What is the SMILES notation for 6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene?
The canonical SMILES for 6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene is CCN(CC)CCOc1ccc2[nH]c(=S)sc2c1.Cc1ccccc1.
What is the InChIKey of 6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene?
The InChIKey is XYUBPBIUSZZYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2.C7H8/c1-3-15(4-2)7-8-16-10-5-6-11-12(9-10)18-13(17)14-11;1-7-5-3-2-4-6-7/h5-6,9H,3-4,7-8H2,1-2H3,(H,14,17);2-6H,1H3.
What are the key properties of 6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene?
6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene has a molecular weight of 374.58 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(diethylamino)ethoxy]-3H-1,3-benzothiazole-2-thione;toluene is sourced from PubChem (CID 67562879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).