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

C11H12N2OS2 — CID 18966893

IUPAC5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2cc(N3CCOCC3)ccc2s1
InChIInChI=1S/C11H12N2OS2/c15-11-12-9-7-8(1-2-10(9)16-11)13-3-5-14-6-4-13/h1-2,7H,3-6H2,(H,12,15)
InChIKeyCDTRWAQJEJIIQW-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.80
Rot. Bonds1

About 5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione

5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione (PubChem CID 18966893) has the molecular formula C11H12N2OS2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione.

Molecular Properties

Compound Name5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione
PubChem CID18966893
Molecular FormulaC11H12N2OS2
Molecular Weight252.36 g/mol
Exact Mass252.04
IUPAC Name5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione
SMILESS=c1[nH]c2cc(N3CCOCC3)ccc2s1
InChIInChI=1S/C11H12N2OS2/c15-11-12-9-7-8(1-2-10(9)16-11)13-3-5-14-6-4-13/h1-2,7H,3-6H2,(H,12,15)
InChIKeyCDTRWAQJEJIIQW-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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Frequently Asked Questions

What is the IUPAC name of 5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione?
The IUPAC name of 5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione (CID 18966893) is 5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione.
What is the SMILES notation for 5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione?
The canonical SMILES for 5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione is S=c1[nH]c2cc(N3CCOCC3)ccc2s1.
What is the InChIKey of 5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione?
The InChIKey is CDTRWAQJEJIIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS2/c15-11-12-9-7-8(1-2-10(9)16-11)13-3-5-14-6-4-13/h1-2,7H,3-6H2,(H,12,15).
What are the key properties of 5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione?
5-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 5-morpholin-4-yl-3H-1,3-benzothiazole-2-thione is sourced from PubChem (CID 18966893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).