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

C18H21FN2OS — CID 162391789

IUPACN-ethyl-N'-[5-fluoro-2-methyl-4-(2-methylphenyl)sulfinylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(F)c(S(=O)c2ccccc2C)cc1C
InChIInChI=1S/C18H21FN2OS/c1-5-21(4)12-20-16-11-15(19)18(10-14(16)3)23(22)17-9-7-6-8-13(17)2/h6-12H,5H2,1-4H3/b20-12+
InChIKeySCFGJABTQNRXQL-UDWIEESQSA-N
MW332.44 g/mol
LogP4.22
Rot. Bonds5

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

N-ethyl-N'-[5-fluoro-2-methyl-4-(2-methylphenyl)sulfinylphenyl]-N-methylmethanimidamide (PubChem CID 162391789) has the molecular formula C18H21FN2OS and a molecular weight of 332.44 g/mol. Its IUPAC name is N-ethyl-N'-[5-fluoro-2-methyl-4-(2-methylphenyl)sulfinylphenyl]-N-methylmethanimidamide.

Molecular Properties

Compound NameN-ethyl-N'-[5-fluoro-2-methyl-4-(2-methylphenyl)sulfinylphenyl]-N-methylmethanimidamide
PubChem CID162391789
Molecular FormulaC18H21FN2OS
Molecular Weight332.44 g/mol
Exact Mass332.14
IUPAC NameN-ethyl-N'-[5-fluoro-2-methyl-4-(2-methylphenyl)sulfinylphenyl]-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(F)c(S(=O)c2ccccc2C)cc1C
InChIInChI=1S/C18H21FN2OS/c1-5-21(4)12-20-16-11-15(19)18(10-14(16)3)23(22)17-9-7-6-8-13(17)2/h6-12H,5H2,1-4H3/b20-12+
InChIKeySCFGJABTQNRXQL-UDWIEESQSA-N
XLogP4.22
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.22
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-ethyl-N'-[5-fluoro-2-methyl-4-(2-methylphenyl)sulfinylphenyl]-N-methylmethanimidamide?
The IUPAC name of N-ethyl-N'-[5-fluoro-2-methyl-4-(2-methylphenyl)sulfinylphenyl]-N-methylmethanimidamide (CID 162391789) is N-ethyl-N'-[5-fluoro-2-methyl-4-(2-methylphenyl)sulfinylphenyl]-N-methylmethanimidamide.
What is the SMILES notation for N-ethyl-N'-[5-fluoro-2-methyl-4-(2-methylphenyl)sulfinylphenyl]-N-methylmethanimidamide?
The canonical SMILES for N-ethyl-N'-[5-fluoro-2-methyl-4-(2-methylphenyl)sulfinylphenyl]-N-methylmethanimidamide is CCN(C)/C=N/c1cc(F)c(S(=O)c2ccccc2C)cc1C.
What is the InChIKey of N-ethyl-N'-[5-fluoro-2-methyl-4-(2-methylphenyl)sulfinylphenyl]-N-methylmethanimidamide?
The InChIKey is SCFGJABTQNRXQL-UDWIEESQSA-N. The full InChI is InChI=1S/C18H21FN2OS/c1-5-21(4)12-20-16-11-15(19)18(10-14(16)3)23(22)17-9-7-6-8-13(17)2/h6-12H,5H2,1-4H3/b20-12+.
What are the key properties of N-ethyl-N'-[5-fluoro-2-methyl-4-(2-methylphenyl)sulfinylphenyl]-N-methylmethanimidamide?
N-ethyl-N'-[5-fluoro-2-methyl-4-(2-methylphenyl)sulfinylphenyl]-N-methylmethanimidamide has a molecular weight of 332.44 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[5-fluoro-2-methyl-4-(2-methylphenyl)sulfinylphenyl]-N-methylmethanimidamide is sourced from PubChem (CID 162391789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).