methyl N-methylbenzenecarboximidothioate

C9H11NS — CID 521011

IUPACmethyl N-methylbenzenecarboximidothioate
SMILESC/N=C(\SC)c1ccccc1
InChIInChI=1S/C9H11NS/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7H,1-2H3/b10-9-
InChIKeyPCHKPGSXUAGLCS-KTKRTIGZSA-N
MW165.26 g/mol
LogP2.43
Rot. Bonds1

About methyl N-methylbenzenecarboximidothioate

methyl N-methylbenzenecarboximidothioate (PubChem CID 521011) has the molecular formula C9H11NS and a molecular weight of 165.26 g/mol. Its IUPAC name is methyl N-methylbenzenecarboximidothioate.

Molecular Properties

Compound Namemethyl N-methylbenzenecarboximidothioate
PubChem CID521011
Molecular FormulaC9H11NS
Molecular Weight165.26 g/mol
Exact Mass165.06
IUPAC Namemethyl N-methylbenzenecarboximidothioate
SMILESC/N=C(\SC)c1ccccc1
InChIInChI=1S/C9H11NS/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7H,1-2H3/b10-9-
InChIKeyPCHKPGSXUAGLCS-KTKRTIGZSA-N
XLogP2.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.26
LogP ≤ 52.43
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-methylbenzenecarboximidothioate?
The IUPAC name of methyl N-methylbenzenecarboximidothioate (CID 521011) is methyl N-methylbenzenecarboximidothioate.
What is the SMILES notation for methyl N-methylbenzenecarboximidothioate?
The canonical SMILES for methyl N-methylbenzenecarboximidothioate is C/N=C(\SC)c1ccccc1.
What is the InChIKey of methyl N-methylbenzenecarboximidothioate?
The InChIKey is PCHKPGSXUAGLCS-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H11NS/c1-10-9(11-2)8-6-4-3-5-7-8/h3-7H,1-2H3/b10-9-.
What are the key properties of methyl N-methylbenzenecarboximidothioate?
methyl N-methylbenzenecarboximidothioate has a molecular weight of 165.26 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-methylbenzenecarboximidothioate is sourced from PubChem (CID 521011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).