2H-1,2,4-benzothiadiazin-7-ylcarbamic acid

C8H7N3O2S — CID 90985458

IUPAC2H-1,2,4-benzothiadiazin-7-ylcarbamic acid
SMILESO=C(O)Nc1ccc2c(c1)SNC=N2
InChIInChI=1S/C8H7N3O2S/c12-8(13)11-5-1-2-6-7(3-5)14-10-4-9-6/h1-4,11H,(H,9,10)(H,12,13)
InChIKeyWYINAHDZRAONQY-UHFFFAOYSA-N
MW209.23 g/mol
LogP2.05
Rot. Bonds1

About 2H-1,2,4-benzothiadiazin-7-ylcarbamic acid

2H-1,2,4-benzothiadiazin-7-ylcarbamic acid (PubChem CID 90985458) has the molecular formula C8H7N3O2S and a molecular weight of 209.23 g/mol. Its IUPAC name is 2H-1,2,4-benzothiadiazin-7-ylcarbamic acid.

Molecular Properties

Compound Name2H-1,2,4-benzothiadiazin-7-ylcarbamic acid
PubChem CID90985458
Molecular FormulaC8H7N3O2S
Molecular Weight209.23 g/mol
Exact Mass209.03
IUPAC Name2H-1,2,4-benzothiadiazin-7-ylcarbamic acid
SMILESO=C(O)Nc1ccc2c(c1)SNC=N2
InChIInChI=1S/C8H7N3O2S/c12-8(13)11-5-1-2-6-7(3-5)14-10-4-9-6/h1-4,11H,(H,9,10)(H,12,13)
InChIKeyWYINAHDZRAONQY-UHFFFAOYSA-N
XLogP2.05
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.23
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2H-1,2,4-benzothiadiazin-7-ylcarbamic acid?
The IUPAC name of 2H-1,2,4-benzothiadiazin-7-ylcarbamic acid (CID 90985458) is 2H-1,2,4-benzothiadiazin-7-ylcarbamic acid.
What is the SMILES notation for 2H-1,2,4-benzothiadiazin-7-ylcarbamic acid?
The canonical SMILES for 2H-1,2,4-benzothiadiazin-7-ylcarbamic acid is O=C(O)Nc1ccc2c(c1)SNC=N2.
What is the InChIKey of 2H-1,2,4-benzothiadiazin-7-ylcarbamic acid?
The InChIKey is WYINAHDZRAONQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2S/c12-8(13)11-5-1-2-6-7(3-5)14-10-4-9-6/h1-4,11H,(H,9,10)(H,12,13).
What are the key properties of 2H-1,2,4-benzothiadiazin-7-ylcarbamic acid?
2H-1,2,4-benzothiadiazin-7-ylcarbamic acid has a molecular weight of 209.23 g/mol, XLogP of 2.05, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,2,4-benzothiadiazin-7-ylcarbamic acid is sourced from PubChem (CID 90985458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).