4-isothiocyanato-2,1,3-benzothiadiazole

C7H3N3S2 — CID 2776285

IUPAC4-isothiocyanato-2,1,3-benzothiadiazole
SMILESS=C=Nc1cccc2nsnc12
InChIInChI=1S/C7H3N3S2/c11-4-8-5-2-1-3-6-7(5)10-12-9-6/h1-3H
InChIKeyJMBKFBYZSWMIOI-UHFFFAOYSA-N
MW193.26 g/mol
LogP2.43
Rot. Bonds1

About 4-isothiocyanato-2,1,3-benzothiadiazole

4-isothiocyanato-2,1,3-benzothiadiazole (PubChem CID 2776285) has the molecular formula C7H3N3S2 and a molecular weight of 193.26 g/mol. Its IUPAC name is 4-isothiocyanato-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-isothiocyanato-2,1,3-benzothiadiazole
PubChem CID2776285
Molecular FormulaC7H3N3S2
Molecular Weight193.26 g/mol
Exact Mass192.98
IUPAC Name4-isothiocyanato-2,1,3-benzothiadiazole
SMILESS=C=Nc1cccc2nsnc12
InChIInChI=1S/C7H3N3S2/c11-4-8-5-2-1-3-6-7(5)10-12-9-6/h1-3H
InChIKeyJMBKFBYZSWMIOI-UHFFFAOYSA-N
XLogP2.43
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isothiocyanato-2,1,3-benzothiadiazole?
The IUPAC name of 4-isothiocyanato-2,1,3-benzothiadiazole (CID 2776285) is 4-isothiocyanato-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-isothiocyanato-2,1,3-benzothiadiazole?
The canonical SMILES for 4-isothiocyanato-2,1,3-benzothiadiazole is S=C=Nc1cccc2nsnc12.
What is the InChIKey of 4-isothiocyanato-2,1,3-benzothiadiazole?
The InChIKey is JMBKFBYZSWMIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3S2/c11-4-8-5-2-1-3-6-7(5)10-12-9-6/h1-3H.
What are the key properties of 4-isothiocyanato-2,1,3-benzothiadiazole?
4-isothiocyanato-2,1,3-benzothiadiazole has a molecular weight of 193.26 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isothiocyanato-2,1,3-benzothiadiazole is sourced from PubChem (CID 2776285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).