phenyl benzenecarboximidothioate

C13H11NS — CID 3347483

IUPACphenyl benzenecarboximidothioate
SMILES[H]/N=C(/Sc1ccccc1)c1ccccc1
InChIInChI=1S/C13H11NS/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10,14H/b14-13+
InChIKeyBNFZQXSCJKZLOD-BUHFOSPRSA-N
MW213.31 g/mol
LogP3.80
Rot. Bonds2

About phenyl benzenecarboximidothioate

phenyl benzenecarboximidothioate (PubChem CID 3347483) has the molecular formula C13H11NS and a molecular weight of 213.31 g/mol. Its IUPAC name is phenyl benzenecarboximidothioate.

Molecular Properties

Compound Namephenyl benzenecarboximidothioate
PubChem CID3347483
Molecular FormulaC13H11NS
Molecular Weight213.31 g/mol
Exact Mass213.06
IUPAC Namephenyl benzenecarboximidothioate
SMILES[H]/N=C(/Sc1ccccc1)c1ccccc1
InChIInChI=1S/C13H11NS/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10,14H/b14-13+
InChIKeyBNFZQXSCJKZLOD-BUHFOSPRSA-N
XLogP3.80
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.31
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 phenyl benzenecarboximidothioate?
The IUPAC name of phenyl benzenecarboximidothioate (CID 3347483) is phenyl benzenecarboximidothioate.
What is the SMILES notation for phenyl benzenecarboximidothioate?
The canonical SMILES for phenyl benzenecarboximidothioate is [H]/N=C(/Sc1ccccc1)c1ccccc1.
What is the InChIKey of phenyl benzenecarboximidothioate?
The InChIKey is BNFZQXSCJKZLOD-BUHFOSPRSA-N. The full InChI is InChI=1S/C13H11NS/c14-13(11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10,14H/b14-13+.
What are the key properties of phenyl benzenecarboximidothioate?
phenyl benzenecarboximidothioate has a molecular weight of 213.31 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl benzenecarboximidothioate is sourced from PubChem (CID 3347483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).