S-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate

C21H16FNO2S — CID 54339566

IUPACS-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate
SMILESO=C(NCc1cccc(F)c1SC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16FNO2S/c22-18-13-7-12-17(14-23-20(24)15-8-3-1-4-9-15)19(18)26-21(25)16-10-5-2-6-11-16/h1-13H,14H2,(H,23,24)
InChIKeyTXYZZSXIXPQSNN-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.69
Rot. Bonds5

About S-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate

S-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate (PubChem CID 54339566) has the molecular formula C21H16FNO2S and a molecular weight of 365.43 g/mol. Its IUPAC name is S-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate.

Molecular Properties

Compound NameS-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate
PubChem CID54339566
Molecular FormulaC21H16FNO2S
Molecular Weight365.43 g/mol
Exact Mass365.09
IUPAC NameS-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate
SMILESO=C(NCc1cccc(F)c1SC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16FNO2S/c22-18-13-7-12-17(14-23-20(24)15-8-3-1-4-9-15)19(18)26-21(25)16-10-5-2-6-11-16/h1-13H,14H2,(H,23,24)
InChIKeyTXYZZSXIXPQSNN-UHFFFAOYSA-N
XLogP4.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.69
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

N-[(2,6-difluorophenyl)methyl]benzamide
CID 68650306
3-(benzamidomethyl)-2-fluorobenzoic acid
CID 175493024
N-[(2,3-dihydroxyphenyl)methyl]benzamide
CID 143948328
N-[(2-chloro-6-fluorophenyl)methyl]benzamide
CID 68650924
2-benzoyl-N-[(2-fluorophenyl)methyl]benzamide
CID 9142222
4-N-[(2-fluorophenyl)methyl]-1-N-(3-phenylpropyl)benzene-1,4-dicarboxamide
CID 109047171
3-(aminomethyl)-N-[(2-fluorophenyl)methyl]benzamide
CID 18070244
1-N-butyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109043672
4-N-tert-butyl-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 48847731
4-cyano-N-[(2-fluorophenyl)methyl]benzamide
CID 4798282
N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 7758239
1-N-[(4-chlorophenyl)methyl]-3-N-[(2-fluorophenyl)methyl]benzene-1,3-dicarboxamide
CID 109054581

Frequently Asked Questions

What is the IUPAC name of S-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate?
The IUPAC name of S-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate (CID 54339566) is S-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate.
What is the SMILES notation for S-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate?
The canonical SMILES for S-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate is O=C(NCc1cccc(F)c1SC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of S-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate?
The InChIKey is TXYZZSXIXPQSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FNO2S/c22-18-13-7-12-17(14-23-20(24)15-8-3-1-4-9-15)19(18)26-21(25)16-10-5-2-6-11-16/h1-13H,14H2,(H,23,24).
What are the key properties of S-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate?
S-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate has a molecular weight of 365.43 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-(benzamidomethyl)-6-fluorophenyl] benzenecarbothioate is sourced from PubChem (CID 54339566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).