2-aminobenzenethiol;1,3-benzothiazole

C13H12N2S2 — CID 176901024

IUPAC2-aminobenzenethiol;1,3-benzothiazole
SMILESNc1ccccc1S.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C6H7NS/c1-2-4-7-6(3-1)8-5-9-7;7-5-3-1-2-4-6(5)8/h1-5H;1-4,8H,7H2
InChIKeyNOFBAYGBQUQTKF-UHFFFAOYSA-N
MW260.39 g/mol
LogP3.85
Rot. Bonds

About 2-aminobenzenethiol;1,3-benzothiazole

2-aminobenzenethiol;1,3-benzothiazole (PubChem CID 176901024) has the molecular formula C13H12N2S2 and a molecular weight of 260.39 g/mol. Its IUPAC name is 2-aminobenzenethiol;1,3-benzothiazole.

Molecular Properties

Compound Name2-aminobenzenethiol;1,3-benzothiazole
PubChem CID176901024
Molecular FormulaC13H12N2S2
Molecular Weight260.39 g/mol
Exact Mass260.04
IUPAC Name2-aminobenzenethiol;1,3-benzothiazole
SMILESNc1ccccc1S.c1ccc2scnc2c1
InChIInChI=1S/C7H5NS.C6H7NS/c1-2-4-7-6(3-1)8-5-9-7;7-5-3-1-2-4-6(5)8/h1-5H;1-4,8H,7H2
InChIKeyNOFBAYGBQUQTKF-UHFFFAOYSA-N
XLogP3.85
TPSA38.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminobenzenethiol;1,3-benzothiazole?
The IUPAC name of 2-aminobenzenethiol;1,3-benzothiazole (CID 176901024) is 2-aminobenzenethiol;1,3-benzothiazole.
What is the SMILES notation for 2-aminobenzenethiol;1,3-benzothiazole?
The canonical SMILES for 2-aminobenzenethiol;1,3-benzothiazole is Nc1ccccc1S.c1ccc2scnc2c1.
What is the InChIKey of 2-aminobenzenethiol;1,3-benzothiazole?
The InChIKey is NOFBAYGBQUQTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.C6H7NS/c1-2-4-7-6(3-1)8-5-9-7;7-5-3-1-2-4-6(5)8/h1-5H;1-4,8H,7H2.
What are the key properties of 2-aminobenzenethiol;1,3-benzothiazole?
2-aminobenzenethiol;1,3-benzothiazole has a molecular weight of 260.39 g/mol, XLogP of 3.85, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminobenzenethiol;1,3-benzothiazole is sourced from PubChem (CID 176901024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).