methyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate

C16H13F2NOS — CID 53306999

IUPACmethyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate
SMILESCS/C(=N\c1ccccc1)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C16H13F2NOS/c1-21-15(19-13-10-6-3-7-11-13)16(17,18)14(20)12-8-4-2-5-9-12/h2-11H,1H3/b19-15-
InChIKeySGTYSZYJAPXWGE-CYVLTUHYSA-N
MW305.35 g/mol
LogP4.60
Rot. Bonds4

About methyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate

methyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate (PubChem CID 53306999) has the molecular formula C16H13F2NOS and a molecular weight of 305.35 g/mol. Its IUPAC name is methyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate
PubChem CID53306999
Molecular FormulaC16H13F2NOS
Molecular Weight305.35 g/mol
Exact Mass305.07
IUPAC Namemethyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate
SMILESCS/C(=N\c1ccccc1)C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C16H13F2NOS/c1-21-15(19-13-10-6-3-7-11-13)16(17,18)14(20)12-8-4-2-5-9-12/h2-11H,1H3/b19-15-
InChIKeySGTYSZYJAPXWGE-CYVLTUHYSA-N
XLogP4.60
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 54.60
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate?
The IUPAC name of methyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate (CID 53306999) is methyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate.
What is the SMILES notation for methyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate?
The canonical SMILES for methyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate is CS/C(=N\c1ccccc1)C(F)(F)C(=O)c1ccccc1.
What is the InChIKey of methyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate?
The InChIKey is SGTYSZYJAPXWGE-CYVLTUHYSA-N. The full InChI is InChI=1S/C16H13F2NOS/c1-21-15(19-13-10-6-3-7-11-13)16(17,18)14(20)12-8-4-2-5-9-12/h2-11H,1H3/b19-15-.
What are the key properties of methyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate?
methyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate has a molecular weight of 305.35 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-3-oxo-N,3-diphenylpropanimidothioate is sourced from PubChem (CID 53306999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).