2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine

C12H12N4S2 — CID 54960974

IUPAC2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(SCCn3cccn3)sc2c1
InChIInChI=1S/C12H12N4S2/c13-9-2-3-10-11(8-9)18-12(15-10)17-7-6-16-5-1-4-14-16/h1-5,8H,6-7,13H2
InChIKeyFDKKCAJUYBYBGA-UHFFFAOYSA-N
MW276.39 g/mol
LogP2.87
Rot. Bonds4

About 2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine

2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine (PubChem CID 54960974) has the molecular formula C12H12N4S2 and a molecular weight of 276.39 g/mol. Its IUPAC name is 2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine
PubChem CID54960974
Molecular FormulaC12H12N4S2
Molecular Weight276.39 g/mol
Exact Mass276.05
IUPAC Name2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine
SMILESNc1ccc2nc(SCCn3cccn3)sc2c1
InChIInChI=1S/C12H12N4S2/c13-9-2-3-10-11(8-9)18-12(15-10)17-7-6-16-5-1-4-14-16/h1-5,8H,6-7,13H2
InChIKeyFDKKCAJUYBYBGA-UHFFFAOYSA-N
XLogP2.87
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine (CID 54960974) is 2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine is Nc1ccc2nc(SCCn3cccn3)sc2c1.
What is the InChIKey of 2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine?
The InChIKey is FDKKCAJUYBYBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4S2/c13-9-2-3-10-11(8-9)18-12(15-10)17-7-6-16-5-1-4-14-16/h1-5,8H,6-7,13H2.
What are the key properties of 2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine?
2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine has a molecular weight of 276.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-pyrazol-1-ylethylsulfanyl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 54960974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).