S-benzamido benzenecarbothioate

C14H11NO2S — CID 14952493

IUPACS-benzamido benzenecarbothioate
SMILESO=C(NSC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H11NO2S/c16-13(11-7-3-1-4-8-11)15-18-14(17)12-9-5-2-6-10-12/h1-10H,(H,15,16)
InChIKeyIJYATHJDICJZLJ-UHFFFAOYSA-N
MW257.31 g/mol
LogP2.90
Rot. Bonds2

About S-benzamido benzenecarbothioate

S-benzamido benzenecarbothioate (PubChem CID 14952493) has the molecular formula C14H11NO2S and a molecular weight of 257.31 g/mol. Its IUPAC name is S-benzamido benzenecarbothioate.

Molecular Properties

Compound NameS-benzamido benzenecarbothioate
PubChem CID14952493
Molecular FormulaC14H11NO2S
Molecular Weight257.31 g/mol
Exact Mass257.05
IUPAC NameS-benzamido benzenecarbothioate
SMILESO=C(NSC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C14H11NO2S/c16-13(11-7-3-1-4-8-11)15-18-14(17)12-9-5-2-6-10-12/h1-10H,(H,15,16)
InChIKeyIJYATHJDICJZLJ-UHFFFAOYSA-N
XLogP2.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-benzamido benzenecarbothioate 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-benzamido benzenecarbothioate?
The IUPAC name of S-benzamido benzenecarbothioate (CID 14952493) is S-benzamido benzenecarbothioate.
What is the SMILES notation for S-benzamido benzenecarbothioate?
The canonical SMILES for S-benzamido benzenecarbothioate is O=C(NSC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of S-benzamido benzenecarbothioate?
The InChIKey is IJYATHJDICJZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2S/c16-13(11-7-3-1-4-8-11)15-18-14(17)12-9-5-2-6-10-12/h1-10H,(H,15,16).
What are the key properties of S-benzamido benzenecarbothioate?
S-benzamido benzenecarbothioate has a molecular weight of 257.31 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-benzamido benzenecarbothioate is sourced from PubChem (CID 14952493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).