methyl N-phenylbenzenecarboximidothioate

C14H13NS — CID 817841

IUPACmethyl N-phenylbenzenecarboximidothioate
SMILESCS/C(=N\c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NS/c1-16-14(12-8-4-2-5-9-12)15-13-10-6-3-7-11-13/h2-11H,1H3/b15-14-
InChIKeyOCGKZISWUGOYFH-PFONDFGASA-N
MW227.33 g/mol
LogP4.13
Rot. Bonds2

About methyl N-phenylbenzenecarboximidothioate

methyl N-phenylbenzenecarboximidothioate (PubChem CID 817841) has the molecular formula C14H13NS and a molecular weight of 227.33 g/mol. Its IUPAC name is methyl N-phenylbenzenecarboximidothioate.

Molecular Properties

Compound Namemethyl N-phenylbenzenecarboximidothioate
PubChem CID817841
Molecular FormulaC14H13NS
Molecular Weight227.33 g/mol
Exact Mass227.08
IUPAC Namemethyl N-phenylbenzenecarboximidothioate
SMILESCS/C(=N\c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NS/c1-16-14(12-8-4-2-5-9-12)15-13-10-6-3-7-11-13/h2-11H,1H3/b15-14-
InChIKeyOCGKZISWUGOYFH-PFONDFGASA-N
XLogP4.13
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 54.13
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-phenylbenzenecarboximidothioate?
The IUPAC name of methyl N-phenylbenzenecarboximidothioate (CID 817841) is methyl N-phenylbenzenecarboximidothioate.
What is the SMILES notation for methyl N-phenylbenzenecarboximidothioate?
The canonical SMILES for methyl N-phenylbenzenecarboximidothioate is CS/C(=N\c1ccccc1)c1ccccc1.
What is the InChIKey of methyl N-phenylbenzenecarboximidothioate?
The InChIKey is OCGKZISWUGOYFH-PFONDFGASA-N. The full InChI is InChI=1S/C14H13NS/c1-16-14(12-8-4-2-5-9-12)15-13-10-6-3-7-11-13/h2-11H,1H3/b15-14-.
What are the key properties of methyl N-phenylbenzenecarboximidothioate?
methyl N-phenylbenzenecarboximidothioate has a molecular weight of 227.33 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-phenylbenzenecarboximidothioate is sourced from PubChem (CID 817841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).