6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione

C13H17N3OS2 — CID 20785910

IUPAC6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2ccc(NCCN3CCOCC3)cc2s1
InChIInChI=1S/C13H17N3OS2/c18-13-15-11-2-1-10(9-12(11)19-13)14-3-4-16-5-7-17-8-6-16/h1-2,9,14H,3-8H2,(H,15,18)
InChIKeyKDTFWEQRIGTAST-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.70
Rot. Bonds4

About 6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione

6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione (PubChem CID 20785910) has the molecular formula C13H17N3OS2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione
PubChem CID20785910
Molecular FormulaC13H17N3OS2
Molecular Weight295.43 g/mol
Exact Mass295.08
IUPAC Name6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2ccc(NCCN3CCOCC3)cc2s1
InChIInChI=1S/C13H17N3OS2/c18-13-15-11-2-1-10(9-12(11)19-13)14-3-4-16-5-7-17-8-6-16/h1-2,9,14H,3-8H2,(H,15,18)
InChIKeyKDTFWEQRIGTAST-UHFFFAOYSA-N
XLogP2.70
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Benzothiazolinethione, 3-(morpholinomethyl)-
CID 258808
2(3H)-Benzothiazolethione, compd. with 2,6-dimethylmorpholine (1:1)
CID 6454576
N-(2-morpholin-4-ylethyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 5310387
Morpholinyl mercaptobenzothiazole
CID 19873782
Einecs 282-254-4
CID 44146554
Einecs 278-586-4
CID 44151138
sodium;3H-1,3-benzothiazole-2-thione;2-[bis(2-hydroxyethyl)amino]ethanol
CID 139598100
6-(4-Morpholinyl)-2(3H)-benzothiazolethione
CID 13393429
6-piperazin-1-yl-3H-1,3-benzothiazol-2-one;hydrobromide
CID 13562400
3H-1,3-benzothiazole-2-thione;4-oxa-1-azabicyclo[3.1.0]hexane
CID 18469638
5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione
CID 18966893
4-piperidin-1-yl-3H-1,3-benzothiazole-2-thione
CID 19873787

Frequently Asked Questions

What is the IUPAC name of 6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione (CID 20785910) is 6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione is S=c1[nH]c2ccc(NCCN3CCOCC3)cc2s1.
What is the InChIKey of 6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione?
The InChIKey is KDTFWEQRIGTAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS2/c18-13-15-11-2-1-10(9-12(11)19-13)14-3-4-16-5-7-17-8-6-16/h1-2,9,14H,3-8H2,(H,15,18).
What are the key properties of 6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione?
6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione has a molecular weight of 295.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 20785910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).