N-phenyl-1-triethylphosphaniumylmethanimidothioate

C13H20NPS — CID 134886051

IUPACN-phenyl-1-triethylphosphaniumylmethanimidothioate
SMILESCC[P+](CC)(CC)/C([S-])=N/c1ccccc1
InChIInChI=1S/C13H20NPS/c1-4-15(5-2,6-3)13(16)14-12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
InChIKeyRFZYMCZKFWLGCW-UHFFFAOYSA-N
MW253.35 g/mol
LogP4.30
Rot. Bonds5

About N-phenyl-1-triethylphosphaniumylmethanimidothioate

N-phenyl-1-triethylphosphaniumylmethanimidothioate (PubChem CID 134886051) has the molecular formula C13H20NPS and a molecular weight of 253.35 g/mol. Its IUPAC name is N-phenyl-1-triethylphosphaniumylmethanimidothioate.

Molecular Properties

Compound NameN-phenyl-1-triethylphosphaniumylmethanimidothioate
PubChem CID134886051
Molecular FormulaC13H20NPS
Molecular Weight253.35 g/mol
Exact Mass253.11
IUPAC NameN-phenyl-1-triethylphosphaniumylmethanimidothioate
SMILESCC[P+](CC)(CC)/C([S-])=N/c1ccccc1
InChIInChI=1S/C13H20NPS/c1-4-15(5-2,6-3)13(16)14-12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3
InChIKeyRFZYMCZKFWLGCW-UHFFFAOYSA-N
XLogP4.30
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-1-triethylphosphaniumylmethanimidothioate?
The IUPAC name of N-phenyl-1-triethylphosphaniumylmethanimidothioate (CID 134886051) is N-phenyl-1-triethylphosphaniumylmethanimidothioate.
What is the SMILES notation for N-phenyl-1-triethylphosphaniumylmethanimidothioate?
The canonical SMILES for N-phenyl-1-triethylphosphaniumylmethanimidothioate is CC[P+](CC)(CC)/C([S-])=N/c1ccccc1.
What is the InChIKey of N-phenyl-1-triethylphosphaniumylmethanimidothioate?
The InChIKey is RFZYMCZKFWLGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NPS/c1-4-15(5-2,6-3)13(16)14-12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3.
What are the key properties of N-phenyl-1-triethylphosphaniumylmethanimidothioate?
N-phenyl-1-triethylphosphaniumylmethanimidothioate has a molecular weight of 253.35 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-1-triethylphosphaniumylmethanimidothioate is sourced from PubChem (CID 134886051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).