N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate

C16H16N2OS — CID 134868194

IUPACN-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate
SMILESC[S+](C)/N=C(/N=C(\[O-])c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16N2OS/c1-20(2)18-15(13-9-5-3-6-10-13)17-16(19)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyOLSJOHIGXKBPGI-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.03
Rot. Bonds3

About N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate

N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate (PubChem CID 134868194) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate.

Molecular Properties

Compound NameN-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate
PubChem CID134868194
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC NameN-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate
SMILESC[S+](C)/N=C(/N=C(\[O-])c1ccccc1)c1ccccc1
InChIInChI=1S/C16H16N2OS/c1-20(2)18-15(13-9-5-3-6-10-13)17-16(19)14-11-7-4-8-12-14/h3-12H,1-2H3
InChIKeyOLSJOHIGXKBPGI-UHFFFAOYSA-N
XLogP2.03
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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 N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate?
The IUPAC name of N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate (CID 134868194) is N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate.
What is the SMILES notation for N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate?
The canonical SMILES for N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate is C[S+](C)/N=C(/N=C(\[O-])c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate?
The InChIKey is OLSJOHIGXKBPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c1-20(2)18-15(13-9-5-3-6-10-13)17-16(19)14-11-7-4-8-12-14/h3-12H,1-2H3.
What are the key properties of N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate?
N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate has a molecular weight of 284.38 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]benzenecarboximidate is sourced from PubChem (CID 134868194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).