phenoxy N'-phenylcarbamimidothioate

C13H12N2OS — CID 67856297

IUPACphenoxy N'-phenylcarbamimidothioate
SMILESN/C(=N\c1ccccc1)SOc1ccccc1
InChIInChI=1S/C13H12N2OS/c14-13(15-11-7-3-1-4-8-11)17-16-12-9-5-2-6-10-12/h1-10H,(H2,14,15)
InChIKeyBKFISVMEWGXHEF-UHFFFAOYSA-N
MW244.32 g/mol
LogP3.36
Rot. Bonds3

About phenoxy N'-phenylcarbamimidothioate

phenoxy N'-phenylcarbamimidothioate (PubChem CID 67856297) has the molecular formula C13H12N2OS and a molecular weight of 244.32 g/mol. Its IUPAC name is phenoxy N'-phenylcarbamimidothioate.

Molecular Properties

Compound Namephenoxy N'-phenylcarbamimidothioate
PubChem CID67856297
Molecular FormulaC13H12N2OS
Molecular Weight244.32 g/mol
Exact Mass244.07
IUPAC Namephenoxy N'-phenylcarbamimidothioate
SMILESN/C(=N\c1ccccc1)SOc1ccccc1
InChIInChI=1S/C13H12N2OS/c14-13(15-11-7-3-1-4-8-11)17-16-12-9-5-2-6-10-12/h1-10H,(H2,14,15)
InChIKeyBKFISVMEWGXHEF-UHFFFAOYSA-N
XLogP3.36
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.32
LogP ≤ 53.36
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'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenoxy N'-phenylcarbamimidothioate?
The IUPAC name of phenoxy N'-phenylcarbamimidothioate (CID 67856297) is phenoxy N'-phenylcarbamimidothioate.
What is the SMILES notation for phenoxy N'-phenylcarbamimidothioate?
The canonical SMILES for phenoxy N'-phenylcarbamimidothioate is N/C(=N\c1ccccc1)SOc1ccccc1.
What is the InChIKey of phenoxy N'-phenylcarbamimidothioate?
The InChIKey is BKFISVMEWGXHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS/c14-13(15-11-7-3-1-4-8-11)17-16-12-9-5-2-6-10-12/h1-10H,(H2,14,15).
What are the key properties of phenoxy N'-phenylcarbamimidothioate?
phenoxy N'-phenylcarbamimidothioate has a molecular weight of 244.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenoxy N'-phenylcarbamimidothioate is sourced from PubChem (CID 67856297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).