2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine

C8H13N3S — CID 82406949

IUPAC2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine
SMILESNCCC1CCc2nnsc2C1
InChIInChI=1S/C8H13N3S/c9-4-3-6-1-2-7-8(5-6)12-11-10-7/h6H,1-5,9H2
InChIKeyMZDVHSLSHQMPMQ-UHFFFAOYSA-N
MW183.28 g/mol
LogP0.99
Rot. Bonds2

About 2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine

2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine (PubChem CID 82406949) has the molecular formula C8H13N3S and a molecular weight of 183.28 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine.

Molecular Properties

Compound Name2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine
PubChem CID82406949
Molecular FormulaC8H13N3S
Molecular Weight183.28 g/mol
Exact Mass183.08
IUPAC Name2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine
SMILESNCCC1CCc2nnsc2C1
InChIInChI=1S/C8H13N3S/c9-4-3-6-1-2-7-8(5-6)12-11-10-7/h6H,1-5,9H2
InChIKeyMZDVHSLSHQMPMQ-UHFFFAOYSA-N
XLogP0.99
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine?
The IUPAC name of 2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine (CID 82406949) is 2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine.
What is the SMILES notation for 2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine?
The canonical SMILES for 2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine is NCCC1CCc2nnsc2C1.
What is the InChIKey of 2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine?
The InChIKey is MZDVHSLSHQMPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3S/c9-4-3-6-1-2-7-8(5-6)12-11-10-7/h6H,1-5,9H2.
What are the key properties of 2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine?
2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine has a molecular weight of 183.28 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrahydro-1,2,3-benzothiadiazol-6-yl)ethanamine is sourced from PubChem (CID 82406949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).