2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline

C12H9N3S2 — CID 158064802

IUPAC2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline
SMILESNc1ccccc1Sc1ccc2nsnc2c1
InChIInChI=1S/C12H9N3S2/c13-9-3-1-2-4-12(9)16-8-5-6-10-11(7-8)15-17-14-10/h1-7H,13H2
InChIKeyFLCBFLSBAPNVCI-UHFFFAOYSA-N
MW259.36 g/mol
LogP3.42
Rot. Bonds2

About 2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline

2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline (PubChem CID 158064802) has the molecular formula C12H9N3S2 and a molecular weight of 259.36 g/mol. Its IUPAC name is 2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline.

Molecular Properties

Compound Name2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline
PubChem CID158064802
Molecular FormulaC12H9N3S2
Molecular Weight259.36 g/mol
Exact Mass259.02
IUPAC Name2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline
SMILESNc1ccccc1Sc1ccc2nsnc2c1
InChIInChI=1S/C12H9N3S2/c13-9-3-1-2-4-12(9)16-8-5-6-10-11(7-8)15-17-14-10/h1-7H,13H2
InChIKeyFLCBFLSBAPNVCI-UHFFFAOYSA-N
XLogP3.42
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-phenyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3585479
N-(4-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 716427
N-[2-(methylsulfanyl)phenyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 6468224
N-(3-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 686858
N-(2-fluorophenyl)-2,1,3-benzothiadiazole-5-sulfonamide
CID 797935
N-[3-(methylthio)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3245691
3-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline
CID 72190461
N-(2-fluorophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 866265
5-(4-Fluorophenyl)sulfanyl-2,1,3-benzothiadiazole
CID 158170091
4-[(7-Nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]aniline
CID 129166439
N-phenyl-2,1,3-benzothiadiazole-5-sulfonamide
CID 838820
N-(4-iodophenyl)-2,1,3-benzothiadiazole-5-sulfonamide
CID 1354633

Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline?
The IUPAC name of 2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline (CID 158064802) is 2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline.
What is the SMILES notation for 2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline?
The canonical SMILES for 2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline is Nc1ccccc1Sc1ccc2nsnc2c1.
What is the InChIKey of 2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline?
The InChIKey is FLCBFLSBAPNVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3S2/c13-9-3-1-2-4-12(9)16-8-5-6-10-11(7-8)15-17-14-10/h1-7H,13H2.
What are the key properties of 2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline?
2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline has a molecular weight of 259.36 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzothiadiazol-5-ylsulfanyl)aniline is sourced from PubChem (CID 158064802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).