2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine

C7H10N2S — CID 21266580

IUPAC2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine
SMILESNC1C=CC=C2SNCC21
InChIInChI=1S/C7H10N2S/c8-6-2-1-3-7-5(6)4-9-10-7/h1-3,5-6,9H,4,8H2
InChIKeyQULZQWQNTAWHGG-UHFFFAOYSA-N
MW154.24 g/mol
LogP0.63
Rot. Bonds

About 2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine

2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine (PubChem CID 21266580) has the molecular formula C7H10N2S and a molecular weight of 154.24 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine.

Molecular Properties

Compound Name2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine
PubChem CID21266580
Molecular FormulaC7H10N2S
Molecular Weight154.24 g/mol
Exact Mass154.06
IUPAC Name2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine
SMILESNC1C=CC=C2SNCC21
InChIInChI=1S/C7H10N2S/c8-6-2-1-3-7-5(6)4-9-10-7/h1-3,5-6,9H,4,8H2
InChIKeyQULZQWQNTAWHGG-UHFFFAOYSA-N
XLogP0.63
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.24
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine?
The IUPAC name of 2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine (CID 21266580) is 2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine.
What is the SMILES notation for 2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine?
The canonical SMILES for 2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine is NC1C=CC=C2SNCC21.
What is the InChIKey of 2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine?
The InChIKey is QULZQWQNTAWHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2S/c8-6-2-1-3-7-5(6)4-9-10-7/h1-3,5-6,9H,4,8H2.
What are the key properties of 2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine?
2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine has a molecular weight of 154.24 g/mol, XLogP of 0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4-tetrahydro-1,2-benzothiazol-4-amine is sourced from PubChem (CID 21266580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).