S-phenyl 2-aminobenzenecarbothioate

C13H11NOS — CID 820089

IUPACS-phenyl 2-aminobenzenecarbothioate
SMILESNc1ccccc1C(=O)Sc1ccccc1
InChIInChI=1S/C13H11NOS/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,14H2
InChIKeyBYPVBOGKNPXJDG-UHFFFAOYSA-N
MW229.30 g/mol
LogP3.20
Rot. Bonds2

About S-phenyl 2-aminobenzenecarbothioate

S-phenyl 2-aminobenzenecarbothioate (PubChem CID 820089) has the molecular formula C13H11NOS and a molecular weight of 229.30 g/mol. Its IUPAC name is S-phenyl 2-aminobenzenecarbothioate.

Molecular Properties

Compound NameS-phenyl 2-aminobenzenecarbothioate
PubChem CID820089
Molecular FormulaC13H11NOS
Molecular Weight229.30 g/mol
Exact Mass229.06
IUPAC NameS-phenyl 2-aminobenzenecarbothioate
SMILESNc1ccccc1C(=O)Sc1ccccc1
InChIInChI=1S/C13H11NOS/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,14H2
InChIKeyBYPVBOGKNPXJDG-UHFFFAOYSA-N
XLogP3.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-phenyl 2-aminobenzenecarbothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-phenyl 2-aminobenzenecarbothioate?
The IUPAC name of S-phenyl 2-aminobenzenecarbothioate (CID 820089) is S-phenyl 2-aminobenzenecarbothioate.
What is the SMILES notation for S-phenyl 2-aminobenzenecarbothioate?
The canonical SMILES for S-phenyl 2-aminobenzenecarbothioate is Nc1ccccc1C(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl 2-aminobenzenecarbothioate?
The InChIKey is BYPVBOGKNPXJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,14H2.
What are the key properties of S-phenyl 2-aminobenzenecarbothioate?
S-phenyl 2-aminobenzenecarbothioate has a molecular weight of 229.30 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 2-aminobenzenecarbothioate is sourced from PubChem (CID 820089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).