benzyl 4-methoxybenzenecarboximidothioate

C15H15NOS — CID 12778968

IUPACbenzyl 4-methoxybenzenecarboximidothioate
SMILES[H]/N=C(\SCc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C15H15NOS/c1-17-14-9-7-13(8-10-14)15(16)18-11-12-5-3-2-4-6-12/h2-10,16H,11H2,1H3/b16-15-
InChIKeySJJGSOCAURNYFG-NXVVXOECSA-N
MW257.36 g/mol
LogP3.95
Rot. Bonds4

About benzyl 4-methoxybenzenecarboximidothioate

benzyl 4-methoxybenzenecarboximidothioate (PubChem CID 12778968) has the molecular formula C15H15NOS and a molecular weight of 257.36 g/mol. Its IUPAC name is benzyl 4-methoxybenzenecarboximidothioate.

Molecular Properties

Compound Namebenzyl 4-methoxybenzenecarboximidothioate
PubChem CID12778968
Molecular FormulaC15H15NOS
Molecular Weight257.36 g/mol
Exact Mass257.09
IUPAC Namebenzyl 4-methoxybenzenecarboximidothioate
SMILES[H]/N=C(\SCc1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C15H15NOS/c1-17-14-9-7-13(8-10-14)15(16)18-11-12-5-3-2-4-6-12/h2-10,16H,11H2,1H3/b16-15-
InChIKeySJJGSOCAURNYFG-NXVVXOECSA-N
XLogP3.95
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 53.95
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-methoxybenzenecarboximidothioate?
The IUPAC name of benzyl 4-methoxybenzenecarboximidothioate (CID 12778968) is benzyl 4-methoxybenzenecarboximidothioate.
What is the SMILES notation for benzyl 4-methoxybenzenecarboximidothioate?
The canonical SMILES for benzyl 4-methoxybenzenecarboximidothioate is [H]/N=C(\SCc1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of benzyl 4-methoxybenzenecarboximidothioate?
The InChIKey is SJJGSOCAURNYFG-NXVVXOECSA-N. The full InChI is InChI=1S/C15H15NOS/c1-17-14-9-7-13(8-10-14)15(16)18-11-12-5-3-2-4-6-12/h2-10,16H,11H2,1H3/b16-15-.
What are the key properties of benzyl 4-methoxybenzenecarboximidothioate?
benzyl 4-methoxybenzenecarboximidothioate has a molecular weight of 257.36 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methoxybenzenecarboximidothioate is sourced from PubChem (CID 12778968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).