1,2,3-benzothiadiazole-4-carbothioic S-acid

C7H4N2OS2 — CID 54266356

IUPAC1,2,3-benzothiadiazole-4-carbothioic S-acid
SMILESO=C(S)c1cccc2snnc12
InChIInChI=1S/C7H4N2OS2/c10-7(11)4-2-1-3-5-6(4)8-9-12-5/h1-3H,(H,10,11)
InChIKeyRHAMZQRZFUCHFE-UHFFFAOYSA-N
MW196.26 g/mol
LogP1.76
Rot. Bonds1

About 1,2,3-benzothiadiazole-4-carbothioic S-acid

1,2,3-benzothiadiazole-4-carbothioic S-acid (PubChem CID 54266356) has the molecular formula C7H4N2OS2 and a molecular weight of 196.26 g/mol. Its IUPAC name is 1,2,3-benzothiadiazole-4-carbothioic S-acid.

Molecular Properties

Compound Name1,2,3-benzothiadiazole-4-carbothioic S-acid
PubChem CID54266356
Molecular FormulaC7H4N2OS2
Molecular Weight196.26 g/mol
Exact Mass195.98
IUPAC Name1,2,3-benzothiadiazole-4-carbothioic S-acid
SMILESO=C(S)c1cccc2snnc12
InChIInChI=1S/C7H4N2OS2/c10-7(11)4-2-1-3-5-6(4)8-9-12-5/h1-3H,(H,10,11)
InChIKeyRHAMZQRZFUCHFE-UHFFFAOYSA-N
XLogP1.76
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.26
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

Acibenzolar
CID 10171321
1,2,3-Benzothiadiazole-5-carbaldehyde
CID 18504697
1,2,3-Benzothiadiazole-4-carboxylic acid
CID 20096434
Benzothiadiazole carbaldehyde
CID 14855317
S-methyl 1,2,3-benzothiadiazole-4-carbothioate
CID 54158374
4-Fluoro-1,2,3-benzothiadiazole-6-carboxamide
CID 140661802
1-(1,2,3-Benzothiadiazol-5-yl)ethanone
CID 12609212
4-methyl-1,2,3-benzothiadiazole-7-carbothioic S-acid
CID 18427359
1-(1,2,3-Benzothiadiazol-4-yl)ethanone
CID 20096440
Benzo[1,2,3]thiadiazole-5-carboxylic acid amide
CID 20680261
1,2,3-Benzothiadiazole-4-carbonyl chloride
CID 53420084
1,2,3-Benzothiadiazole-4,6-dicarbaldehyde
CID 53917159

Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzothiadiazole-4-carbothioic S-acid?
The IUPAC name of 1,2,3-benzothiadiazole-4-carbothioic S-acid (CID 54266356) is 1,2,3-benzothiadiazole-4-carbothioic S-acid.
What is the SMILES notation for 1,2,3-benzothiadiazole-4-carbothioic S-acid?
The canonical SMILES for 1,2,3-benzothiadiazole-4-carbothioic S-acid is O=C(S)c1cccc2snnc12.
What is the InChIKey of 1,2,3-benzothiadiazole-4-carbothioic S-acid?
The InChIKey is RHAMZQRZFUCHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2OS2/c10-7(11)4-2-1-3-5-6(4)8-9-12-5/h1-3H,(H,10,11).
What are the key properties of 1,2,3-benzothiadiazole-4-carbothioic S-acid?
1,2,3-benzothiadiazole-4-carbothioic S-acid has a molecular weight of 196.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzothiadiazole-4-carbothioic S-acid is sourced from PubChem (CID 54266356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).