S-(2-benzamidophenyl) benzenecarbothioate

C20H15NO2S — CID 13977

IUPACS-(2-benzamidophenyl) benzenecarbothioate
SMILESO=C(Nc1ccccc1SC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H15NO2S/c22-19(15-9-3-1-4-10-15)21-17-13-7-8-14-18(17)24-20(23)16-11-5-2-6-12-16/h1-14H,(H,21,22)
InChIKeySPSSXOLIURQSMF-UHFFFAOYSA-N
MW333.41 g/mol
LogP4.87
Rot. Bonds4

About S-(2-benzamidophenyl) benzenecarbothioate

S-(2-benzamidophenyl) benzenecarbothioate (PubChem CID 13977) has the molecular formula C20H15NO2S and a molecular weight of 333.41 g/mol. Its IUPAC name is S-(2-benzamidophenyl) benzenecarbothioate.

Molecular Properties

Compound NameS-(2-benzamidophenyl) benzenecarbothioate
PubChem CID13977
Molecular FormulaC20H15NO2S
Molecular Weight333.41 g/mol
Exact Mass333.08
IUPAC NameS-(2-benzamidophenyl) benzenecarbothioate
SMILESO=C(Nc1ccccc1SC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C20H15NO2S/c22-19(15-9-3-1-4-10-15)21-17-13-7-8-14-18(17)24-20(23)16-11-5-2-6-12-16/h1-14H,(H,21,22)
InChIKeySPSSXOLIURQSMF-UHFFFAOYSA-N
XLogP4.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-Phenyl-2,3,4,5-tetrahydro-1,5-benzothiazepin-4-one
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5-Propylbenzo[b][1,4]benzothiazepin-6-one
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Stk238931
CID 926198
2-phenyl-4H-1,4-benzothiazin-3-one
CID 234768
N-[2-(methylsulfanyl)phenyl]benzamide
CID 307228
2-Phenyl-1,5-benzothiazepin-4-one
CID 79749
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CID 231861
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CID 3473393

Frequently Asked Questions

What is the IUPAC name of S-(2-benzamidophenyl) benzenecarbothioate?
The IUPAC name of S-(2-benzamidophenyl) benzenecarbothioate (CID 13977) is S-(2-benzamidophenyl) benzenecarbothioate.
What is the SMILES notation for S-(2-benzamidophenyl) benzenecarbothioate?
The canonical SMILES for S-(2-benzamidophenyl) benzenecarbothioate is O=C(Nc1ccccc1SC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of S-(2-benzamidophenyl) benzenecarbothioate?
The InChIKey is SPSSXOLIURQSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2S/c22-19(15-9-3-1-4-10-15)21-17-13-7-8-14-18(17)24-20(23)16-11-5-2-6-12-16/h1-14H,(H,21,22).
What are the key properties of S-(2-benzamidophenyl) benzenecarbothioate?
S-(2-benzamidophenyl) benzenecarbothioate has a molecular weight of 333.41 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-benzamidophenyl) benzenecarbothioate is sourced from PubChem (CID 13977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).