benzyl benzenecarboximidothioate

C14H13NS — CID 3741661

IUPACbenzyl benzenecarboximidothioate
SMILES[H]/N=C(\SCc1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NS/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10,15H,11H2/b15-14-
InChIKeyVUSXWPVCSGRKMO-PFONDFGASA-N
MW227.33 g/mol
LogP3.95
Rot. Bonds3

About benzyl benzenecarboximidothioate

benzyl benzenecarboximidothioate (PubChem CID 3741661) has the molecular formula C14H13NS and a molecular weight of 227.33 g/mol. Its IUPAC name is benzyl benzenecarboximidothioate.

Molecular Properties

Compound Namebenzyl benzenecarboximidothioate
PubChem CID3741661
Molecular FormulaC14H13NS
Molecular Weight227.33 g/mol
Exact Mass227.08
IUPAC Namebenzyl benzenecarboximidothioate
SMILES[H]/N=C(\SCc1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NS/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10,15H,11H2/b15-14-
InChIKeyVUSXWPVCSGRKMO-PFONDFGASA-N
XLogP3.95
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.95
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 benzyl benzenecarboximidothioate?
The IUPAC name of benzyl benzenecarboximidothioate (CID 3741661) is benzyl benzenecarboximidothioate.
What is the SMILES notation for benzyl benzenecarboximidothioate?
The canonical SMILES for benzyl benzenecarboximidothioate is [H]/N=C(\SCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl benzenecarboximidothioate?
The InChIKey is VUSXWPVCSGRKMO-PFONDFGASA-N. The full InChI is InChI=1S/C14H13NS/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10,15H,11H2/b15-14-.
What are the key properties of benzyl benzenecarboximidothioate?
benzyl benzenecarboximidothioate has a molecular weight of 227.33 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl benzenecarboximidothioate is sourced from PubChem (CID 3741661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).