methyl benzenecarboximidothioate

C8H9NS — CID 11185055

IUPACmethyl benzenecarboximidothioate
SMILES[H]/N=C(\SC)c1ccccc1
InChIInChI=1S/C8H9NS/c1-10-8(9)7-5-3-2-4-6-7/h2-6,9H,1H3/b9-8-
InChIKeyYSVFNBWEWVQSTK-HJWRWDBZSA-N
MW151.23 g/mol
LogP2.37
Rot. Bonds1

About methyl benzenecarboximidothioate

methyl benzenecarboximidothioate (PubChem CID 11185055) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is methyl benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl benzenecarboximidothioate
PubChem CID11185055
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC Namemethyl benzenecarboximidothioate
SMILES[H]/N=C(\SC)c1ccccc1
InChIInChI=1S/C8H9NS/c1-10-8(9)7-5-3-2-4-6-7/h2-6,9H,1H3/b9-8-
InChIKeyYSVFNBWEWVQSTK-HJWRWDBZSA-N
XLogP2.37
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 52.37
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 methyl benzenecarboximidothioate?
The IUPAC name of methyl benzenecarboximidothioate (CID 11185055) is methyl benzenecarboximidothioate.
What is the SMILES notation for methyl benzenecarboximidothioate?
The canonical SMILES for methyl benzenecarboximidothioate is [H]/N=C(\SC)c1ccccc1.
What is the InChIKey of methyl benzenecarboximidothioate?
The InChIKey is YSVFNBWEWVQSTK-HJWRWDBZSA-N. The full InChI is InChI=1S/C8H9NS/c1-10-8(9)7-5-3-2-4-6-7/h2-6,9H,1H3/b9-8-.
What are the key properties of methyl benzenecarboximidothioate?
methyl benzenecarboximidothioate has a molecular weight of 151.23 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl benzenecarboximidothioate is sourced from PubChem (CID 11185055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).