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

C8H15N3S — CID 83872167

IUPAC2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine
SMILESNCCC1CCC2N=NSC2C1
InChIInChI=1S/C8H15N3S/c9-4-3-6-1-2-7-8(5-6)12-11-10-7/h6-8H,1-5,9H2
InChIKeyRVUGSXZMNJSGNH-UHFFFAOYSA-N
MW185.30 g/mol
LogP1.99
Rot. Bonds2

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

2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine (PubChem CID 83872167) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is 2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine.

Molecular Properties

Compound Name2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine
PubChem CID83872167
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine
SMILESNCCC1CCC2N=NSC2C1
InChIInChI=1S/C8H15N3S/c9-4-3-6-1-2-7-8(5-6)12-11-10-7/h6-8H,1-5,9H2
InChIKeyRVUGSXZMNJSGNH-UHFFFAOYSA-N
XLogP1.99
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 51.99
H-Bond Donors ≤ 51
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 2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine?
The IUPAC name of 2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine (CID 83872167) is 2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine.
What is the SMILES notation for 2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine?
The canonical SMILES for 2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine is NCCC1CCC2N=NSC2C1.
What is the InChIKey of 2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine?
The InChIKey is RVUGSXZMNJSGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3S/c9-4-3-6-1-2-7-8(5-6)12-11-10-7/h6-8H,1-5,9H2.
What are the key properties of 2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine?
2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine has a molecular weight of 185.30 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3a,4,5,6,7,7a-hexahydro-1,2,3-benzothiadiazol-6-yl)ethanamine is sourced from PubChem (CID 83872167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).