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

C11H12N2OS2 — CID 19873782

IUPAC4-morpholin-4-yl-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2c(N3CCOCC3)cccc2s1
InChIInChI=1S/C11H12N2OS2/c15-11-12-10-8(2-1-3-9(10)16-11)13-4-6-14-7-5-13/h1-3H,4-7H2,(H,12,15)
InChIKeyXNCAXFLACCECBL-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.80
Rot. Bonds1

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

4-morpholin-4-yl-3H-1,3-benzothiazole-2-thione (PubChem CID 19873782) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 4-morpholin-4-yl-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name4-morpholin-4-yl-3H-1,3-benzothiazole-2-thione
PubChem CID19873782
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name4-morpholin-4-yl-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2c(N3CCOCC3)cccc2s1
InChIInChI=1S/C11H12N2OS2/c15-11-12-10-8(2-1-3-9(10)16-11)13-4-6-14-7-5-13/h1-3H,4-7H2,(H,12,15)
InChIKeyXNCAXFLACCECBL-UHFFFAOYSA-N
XLogP2.80
TPSA28.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
3-[2-(2,2-difluoroethoxy)ethyl]-7-methylsulfonyl-1H-benzimidazole-2-thione
CID 105904703
6-(4-Morpholinyl)-2(3H)-benzothiazolethione
CID 13393429
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
3-Morpholin-4-yl-1-sulfanylidene-1,3-benzothiazole-2-thione
CID 20038077
6-(2-morpholin-4-ylethylamino)-3H-1,3-benzothiazole-2-thione
CID 20785910
O-[2-(2-oxo-1,3-benzothiazol-3-yl)ethyl] morpholine-4-carbothioate
CID 21812104
4-(2H-1,3-benzothiazol-3-ylsulfanyl)morpholine
CID 22026439
S-(2-morpholin-4-yl-3H-1,3-benzothiazol-2-yl)thiohydroxylamine
CID 23335056

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 4-morpholin-4-yl-3H-1,3-benzothiazole-2-thione (CID 19873782) is 4-morpholin-4-yl-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 4-morpholin-4-yl-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 4-morpholin-4-yl-3H-1,3-benzothiazole-2-thione is S=c1[nH]c2c(N3CCOCC3)cccc2s1.
What is the InChIKey of 4-morpholin-4-yl-3H-1,3-benzothiazole-2-thione?
The InChIKey is XNCAXFLACCECBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c15-11-12-10-8(2-1-3-9(10)16-11)13-4-6-14-7-5-13/h1-3H,4-7H2,(H,12,15).
What are the key properties of 4-morpholin-4-yl-3H-1,3-benzothiazole-2-thione?
4-morpholin-4-yl-3H-1,3-benzothiazole-2-thione has a molecular weight of 252.36 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 19873782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).