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

C7H11N3S — CID 82412686

IUPAC4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-5-ylmethanamine
SMILESNCC1CCc2snnc2C1
InChIInChI=1S/C7H11N3S/c8-4-5-1-2-7-6(3-5)9-10-11-7/h5H,1-4,8H2
InChIKeyVMXISLFDRGEIPM-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.60
Rot. Bonds1

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

4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-5-ylmethanamine (PubChem CID 82412686) 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-5-ylmethanamine.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-5-ylmethanamine
PubChem CID82412686
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-5-ylmethanamine
SMILESNCC1CCc2snnc2C1
InChIInChI=1S/C7H11N3S/c8-4-5-1-2-7-6(3-5)9-10-11-7/h5H,1-4,8H2
InChIKeyVMXISLFDRGEIPM-UHFFFAOYSA-N
XLogP0.60
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 ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,5,6,7-Tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine
CID 82406949
4,5,6,7-Tetrahydro-1,2,3-benzothiadiazol-6-ylmethanamine
CID 82412687
4,5,6,7-Tetrahydro-1,2,3-benzothiadiazol-6-amine
CID 82416293
4,5,6,7-Tetrahydro-1,2,3-benzothiadiazol-4-ylmethanamine
CID 83873942
4,5,6,7-Tetrahydro-1,2,3-benzothiadiazol-7-ylmethanamine
CID 83873946
N-methyl-1-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-4-yl)methanamine
CID 83876321
2-(4,5,6,7-Tetrahydro-1,2,3-benzothiadiazol-4-yl)ethanamine
CID 83876322
N-methyl-1-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-7-yl)methanamine
CID 83876323
2-(4,5,6,7-Tetrahydro-1,2,3-benzothiadiazol-7-yl)ethanamine
CID 83876324
2-Methyl-3-(4-methylthiadiazol-5-yl)propan-1-amine
CID 130600281
[2-(4-Methylthiadiazol-5-yl)cyclopropyl]methanamine
CID 130979706

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-5-ylmethanamine?
The IUPAC name of 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-5-ylmethanamine (CID 82412686) is 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-5-ylmethanamine.
What is the SMILES notation for 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-5-ylmethanamine?
The canonical SMILES for 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-5-ylmethanamine is NCC1CCc2snnc2C1.
What is the InChIKey of 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-5-ylmethanamine?
The InChIKey is VMXISLFDRGEIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c8-4-5-1-2-7-6(3-5)9-10-11-7/h5H,1-4,8H2.
What are the key properties of 4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-5-ylmethanamine?
4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-5-ylmethanamine has a molecular weight of 169.25 g/mol, XLogP of 0.60, 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-5-ylmethanamine is sourced from PubChem (CID 82412686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).