N'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

C17H19FN2OS — CID 162391796

IUPACN'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(F)c(S(=O)c2ccccc2)cc1C
InChIInChI=1S/C17H19FN2OS/c1-4-20(3)12-19-16-11-15(18)17(10-13(16)2)22(21)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3/b19-12+
InChIKeyQHGKPFVMLWARCO-XDHOZWIPSA-N
MW318.42 g/mol
LogP3.91
Rot. Bonds5

About N'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 162391796) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is N'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID162391796
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC NameN'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(F)c(S(=O)c2ccccc2)cc1C
InChIInChI=1S/C17H19FN2OS/c1-4-20(3)12-19-16-11-15(18)17(10-13(16)2)22(21)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3/b19-12+
InChIKeyQHGKPFVMLWARCO-XDHOZWIPSA-N
XLogP3.91
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.91
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 N'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide (CID 162391796) is N'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(F)c(S(=O)c2ccccc2)cc1C.
What is the InChIKey of N'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is QHGKPFVMLWARCO-XDHOZWIPSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-4-20(3)12-19-16-11-15(18)17(10-13(16)2)22(21)14-8-6-5-7-9-14/h5-12H,4H2,1-3H3/b19-12+.
What are the key properties of N'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 318.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(benzenesulfinyl)-5-fluoro-2-methylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 162391796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).