4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine

C7H11N3S — CID 83873942

IUPAC4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine
SMILESNCC1CCCc2snnc21
InChIInChI=1S/C7H11N3S/c8-4-5-2-1-3-6-7(5)9-10-11-6/h5H,1-4,8H2
InChIKeyPWODVBMENBIISB-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.92
Rot. Bonds1

About 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine

4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine (PubChem CID 83873942) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine
PubChem CID83873942
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine
SMILESNCC1CCCc2snnc21
InChIInChI=1S/C7H11N3S/c8-4-5-2-1-3-6-7(5)9-10-11-6/h5H,1-4,8H2
InChIKeyPWODVBMENBIISB-UHFFFAOYSA-N
XLogP0.92
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine?
The IUPAC name of 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine (CID 83873942) is 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine?
The canonical SMILES for 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine is NCC1CCCc2snnc21.
What is the InChIKey of 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine?
The InChIKey is PWODVBMENBIISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c8-4-5-2-1-3-6-7(5)9-10-11-6/h5H,1-4,8H2.
What are the key properties of 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine?
4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine has a molecular weight of 169.25 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine is sourced from PubChem (CID 83873942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).