3H-1,3-benzothiazole-2-thione;thiadiazole

C9H7N3S3 — CID 162210790

IUPAC3H-1,3-benzothiazole-2-thione;thiadiazole
SMILESS=c1[nH]c2ccccc2s1.c1csnn1
InChIInChI=1S/C7H5NS2.C2H2N2S/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-5-4-3-1/h1-4H,(H,8,9);1-2H
InChIKeyZSUVUVWHMHIGFX-UHFFFAOYSA-N
MW253.38 g/mol
LogP3.50
Rot. Bonds

About 3H-1,3-benzothiazole-2-thione;thiadiazole

3H-1,3-benzothiazole-2-thione;thiadiazole (PubChem CID 162210790) has the molecular formula C9H7N3S3 and a molecular weight of 253.38 g/mol. Its IUPAC name is 3H-1,3-benzothiazole-2-thione;thiadiazole.

Molecular Properties

Compound Name3H-1,3-benzothiazole-2-thione;thiadiazole
PubChem CID162210790
Molecular FormulaC9H7N3S3
Molecular Weight253.38 g/mol
Exact Mass252.98
IUPAC Name3H-1,3-benzothiazole-2-thione;thiadiazole
SMILESS=c1[nH]c2ccccc2s1.c1csnn1
InChIInChI=1S/C7H5NS2.C2H2N2S/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-5-4-3-1/h1-4H,(H,8,9);1-2H
InChIKeyZSUVUVWHMHIGFX-UHFFFAOYSA-N
XLogP3.50
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
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;thiadiazole?
The IUPAC name of 3H-1,3-benzothiazole-2-thione;thiadiazole (CID 162210790) is 3H-1,3-benzothiazole-2-thione;thiadiazole.
What is the SMILES notation for 3H-1,3-benzothiazole-2-thione;thiadiazole?
The canonical SMILES for 3H-1,3-benzothiazole-2-thione;thiadiazole is S=c1[nH]c2ccccc2s1.c1csnn1.
What is the InChIKey of 3H-1,3-benzothiazole-2-thione;thiadiazole?
The InChIKey is ZSUVUVWHMHIGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS2.C2H2N2S/c9-7-8-5-3-1-2-4-6(5)10-7;1-2-5-4-3-1/h1-4H,(H,8,9);1-2H.
What are the key properties of 3H-1,3-benzothiazole-2-thione;thiadiazole?
3H-1,3-benzothiazole-2-thione;thiadiazole has a molecular weight of 253.38 g/mol, XLogP of 3.50, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazole-2-thione;thiadiazole is sourced from PubChem (CID 162210790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).