phenyl 3-oxo-3-phenylpropanimidothioate

C15H13NOS — CID 58608674

IUPACphenyl 3-oxo-3-phenylpropanimidothioate
SMILES[H]/N=C(\CC(=O)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H13NOS/c16-15(18-13-9-5-2-6-10-13)11-14(17)12-7-3-1-4-8-12/h1-10,16H,11H2/b16-15+
InChIKeyLDJIMTFDXXHHJV-FOCLMDBBSA-N
MW255.34 g/mol
LogP4.03
Rot. Bonds4

About phenyl 3-oxo-3-phenylpropanimidothioate

phenyl 3-oxo-3-phenylpropanimidothioate (PubChem CID 58608674) has the molecular formula C15H13NOS and a molecular weight of 255.34 g/mol. Its IUPAC name is phenyl 3-oxo-3-phenylpropanimidothioate.

Molecular Properties

Compound Namephenyl 3-oxo-3-phenylpropanimidothioate
PubChem CID58608674
Molecular FormulaC15H13NOS
Molecular Weight255.34 g/mol
Exact Mass255.07
IUPAC Namephenyl 3-oxo-3-phenylpropanimidothioate
SMILES[H]/N=C(\CC(=O)c1ccccc1)Sc1ccccc1
InChIInChI=1S/C15H13NOS/c16-15(18-13-9-5-2-6-10-13)11-14(17)12-7-3-1-4-8-12/h1-10,16H,11H2/b16-15+
InChIKeyLDJIMTFDXXHHJV-FOCLMDBBSA-N
XLogP4.03
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-phenyl-4-phenylsulfanylbutane-1,3-dione
CID 14288880
erbium;1-phenylbutane-1,3-dione
CID 175058632
3-oxo-3-phenylpropanoic acid;silver
CID 87120895
phenyl 2-oxopropanimidothioate
CID 91715489
4-[(2,4-dioxo-4-phenylbutyl)sulfanylmethylsulfanyl]-1-phenylbutane-1,3-dione
CID 20510696
2-amino-N-(benzenecarboximidoyl)acetamide
CID 140551461
(E)-3,4-dimethyl-1,6-diphenylhex-3-ene-1,6-dione
CID 175490390
S-benzyl 3-oxo-3-phenylpropanethioate
CID 10730767
chromium(2+);tris(3-oxo-3-phenylpropanoate)
CID 20833080
tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253

Frequently Asked Questions

What is the IUPAC name of phenyl 3-oxo-3-phenylpropanimidothioate?
The IUPAC name of phenyl 3-oxo-3-phenylpropanimidothioate (CID 58608674) is phenyl 3-oxo-3-phenylpropanimidothioate.
What is the SMILES notation for phenyl 3-oxo-3-phenylpropanimidothioate?
The canonical SMILES for phenyl 3-oxo-3-phenylpropanimidothioate is [H]/N=C(\CC(=O)c1ccccc1)Sc1ccccc1.
What is the InChIKey of phenyl 3-oxo-3-phenylpropanimidothioate?
The InChIKey is LDJIMTFDXXHHJV-FOCLMDBBSA-N. The full InChI is InChI=1S/C15H13NOS/c16-15(18-13-9-5-2-6-10-13)11-14(17)12-7-3-1-4-8-12/h1-10,16H,11H2/b16-15+.
What are the key properties of phenyl 3-oxo-3-phenylpropanimidothioate?
phenyl 3-oxo-3-phenylpropanimidothioate has a molecular weight of 255.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-oxo-3-phenylpropanimidothioate is sourced from PubChem (CID 58608674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).