N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate

C17H18N2OS — CID 134868298

IUPACN-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate
SMILESCc1ccc(/C([O-])=N/C(=N/[S+](C)C)c2ccccc2)cc1
InChIInChI=1S/C17H18N2OS/c1-13-9-11-15(12-10-13)17(20)18-16(19-21(2)3)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyJEUIHBNXOQELBC-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.34
Rot. Bonds3

About N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate

N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate (PubChem CID 134868298) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate.

Molecular Properties

Compound NameN-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate
PubChem CID134868298
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate
SMILESCc1ccc(/C([O-])=N/C(=N/[S+](C)C)c2ccccc2)cc1
InChIInChI=1S/C17H18N2OS/c1-13-9-11-15(12-10-13)17(20)18-16(19-21(2)3)14-7-5-4-6-8-14/h4-12H,1-3H3
InChIKeyJEUIHBNXOQELBC-UHFFFAOYSA-N
XLogP2.34
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.34
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]-4-methylbenzenecarboximidate?
The IUPAC name of N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate (CID 134868298) is N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate.
What is the SMILES notation for N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate?
The canonical SMILES for N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate is Cc1ccc(/C([O-])=N/C(=N/[S+](C)C)c2ccccc2)cc1.
What is the InChIKey of N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate?
The InChIKey is JEUIHBNXOQELBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-13-9-11-15(12-10-13)17(20)18-16(19-21(2)3)14-7-5-4-6-8-14/h4-12H,1-3H3.
What are the key properties of N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate?
N-[(E)-N-dimethylsulfonio-C-phenylcarbonimidoyl]-4-methylbenzenecarboximidate has a molecular weight of 298.41 g/mol, XLogP of 2.34, 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]-4-methylbenzenecarboximidate is sourced from PubChem (CID 134868298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).