3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione

C9H7N3S5 — CID 69329995

IUPAC3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione
SMILESS=c1[nH][nH]c(=S)s1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C2H2N2S3/c9-7-8-5-3-1-2-4-6(5)10-7;5-1-3-4-2(6)7-1/h1-4H,(H,8,9);(H,3,5)(H,4,6)
InChIKeyAUBHMLXIQPKKFG-UHFFFAOYSA-N
MW317.51 g/mol
LogP4.82
Rot. Bonds

About 3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione

3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione (PubChem CID 69329995) has the molecular formula C9H7N3S5 and a molecular weight of 317.51 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione
PubChem CID69329995
Molecular FormulaC9H7N3S5
Molecular Weight317.51 g/mol
Exact Mass316.92
IUPAC Name3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione
SMILESS=c1[nH][nH]c(=S)s1.S=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NS2.C2H2N2S3/c9-7-8-5-3-1-2-4-6(5)10-7;5-1-3-4-2(6)7-1/h1-4H,(H,8,9);(H,3,5)(H,4,6)
InChIKeyAUBHMLXIQPKKFG-UHFFFAOYSA-N
XLogP4.82
TPSA47.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.51
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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;1,3,4-thiadiazolidine-2,5-dithione?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione (CID 69329995) is 3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione is S=c1[nH][nH]c(=S)s1.S=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione?
The InChIKey is AUBHMLXIQPKKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C2H2N2S3/c9-7-8-5-3-1-2-4-6(5)10-7;5-1-3-4-2(6)7-1/h1-4H,(H,8,9);(H,3,5)(H,4,6).
What are the key properties of 3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione?
3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione has a molecular weight of 317.51 g/mol, XLogP of 4.82, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;1,3,4-thiadiazolidine-2,5-dithione is sourced from PubChem (CID 69329995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).