S-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate

C15H13F2NOS — CID 19986428

IUPACS-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate
SMILESO=C(NCCc1ccc(F)cc1F)Sc1ccccc1
InChIInChI=1S/C15H13F2NOS/c16-12-7-6-11(14(17)10-12)8-9-18-15(19)20-13-4-2-1-3-5-13/h1-7,10H,8-9H2,(H,18,19)
InChIKeyPZAOKFFTVGHVSK-UHFFFAOYSA-N
MW293.34 g/mol
LogP4.01
Rot. Bonds4

About S-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate

S-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate (PubChem CID 19986428) has the molecular formula C15H13F2NOS and a molecular weight of 293.34 g/mol. Its IUPAC name is S-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate.

Molecular Properties

Compound NameS-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate
PubChem CID19986428
Molecular FormulaC15H13F2NOS
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC NameS-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate
SMILESO=C(NCCc1ccc(F)cc1F)Sc1ccccc1
InChIInChI=1S/C15H13F2NOS/c16-12-7-6-11(14(17)10-12)8-9-18-15(19)20-13-4-2-1-3-5-13/h1-7,10H,8-9H2,(H,18,19)
InChIKeyPZAOKFFTVGHVSK-UHFFFAOYSA-N
XLogP4.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]urea
CID 110775874
N-[2-(2,4-difluorophenyl)ethyl]-2-hydroxy-2-phenylacetamide
CID 111538524
N-[2-(2,4-difluorophenyl)ethyl]-2-hydroxyacetamide
CID 115140069
N-[2-(2,4-difluorophenyl)ethyl]-2-(4-fluorophenyl)acetamide
CID 110789003
1-[2-(2,4-difluorophenyl)ethyl]-3-(2-hydroxy-3-phenylpropyl)urea
CID 111118085
2-[2-(2,4-difluorophenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 115165431
N-[2-(2,5-difluorophenyl)ethyl]benzamide
CID 110788162
N-[2-(2,4-difluorophenyl)ethyl]pyrazine-2-carboxamide
CID 110795606
N-[(2,4-difluorophenyl)methyl]-2-phenoxyacetamide
CID 110782203
N-[2-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186704
1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111546324
3-(2,4-difluorophenyl)propanoic acid;hydrochloride
CID 175907360

Frequently Asked Questions

What is the IUPAC name of S-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate?
The IUPAC name of S-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate (CID 19986428) is S-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate.
What is the SMILES notation for S-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate?
The canonical SMILES for S-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate is O=C(NCCc1ccc(F)cc1F)Sc1ccccc1.
What is the InChIKey of S-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate?
The InChIKey is PZAOKFFTVGHVSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NOS/c16-12-7-6-11(14(17)10-12)8-9-18-15(19)20-13-4-2-1-3-5-13/h1-7,10H,8-9H2,(H,18,19).
What are the key properties of S-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate?
S-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate has a molecular weight of 293.34 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-[2-(2,4-difluorophenyl)ethyl]carbamothioate is sourced from PubChem (CID 19986428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).