4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline

C13H18F2N2S — CID 130222929

IUPAC4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline
SMILESCNc1c(F)cc(/C(C)=N/SC(C)(C)C)cc1F
InChIInChI=1S/C13H18F2N2S/c1-8(17-18-13(2,3)4)9-6-10(14)12(16-5)11(15)7-9/h6-7,16H,1-5H3/b17-8+
InChIKeyQPGDOESHIATWKW-CAOOACKPSA-N
MW272.36 g/mol
LogP4.26
Rot. Bonds3

About 4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline

4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline (PubChem CID 130222929) has the molecular formula C13H18F2N2S and a molecular weight of 272.36 g/mol. Its IUPAC name is 4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline.

Molecular Properties

Compound Name4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline
PubChem CID130222929
Molecular FormulaC13H18F2N2S
Molecular Weight272.36 g/mol
Exact Mass272.12
IUPAC Name4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline
SMILESCNc1c(F)cc(/C(C)=N/SC(C)(C)C)cc1F
InChIInChI=1S/C13H18F2N2S/c1-8(17-18-13(2,3)4)9-6-10(14)12(16-5)11(15)7-9/h6-7,16H,1-5H3/b17-8+
InChIKeyQPGDOESHIATWKW-CAOOACKPSA-N
XLogP4.26
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,3-dimethylbutan-2-yl)-3,5-difluoro-4-(methylamino)benzamide
CID 104829894
4-but-1-en-2-yl-2,6-difluoro-N-methylaniline
CID 170343680
N-(2,2-dimethylpropyl)-3,5-difluoro-N-methyl-4-(methylamino)benzamide
CID 63185670
N-(3-ethylpentan-3-yl)-3,5-difluoro-4-(methylamino)benzamide
CID 65042721
4-chloro-2,6-difluoro-N-methylaniline
CID 21161260
3,5-difluoro-4-(methylamino)-N-pentan-3-ylbenzamide
CID 55157890
3,5-difluoro-4-(methylamino)-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 63184958
3,5-difluoro-4-(methylamino)-N-(4-methylphenyl)benzamide
CID 63187190
3,5-difluoro-4-(methylamino)-N-(1-methylcyclopentyl)benzamide
CID 64688484
3,5-difluoro-4-(methylamino)-N-(1,3-thiazol-2-yl)benzamide
CID 55160396
N-cycloheptyl-3,5-difluoro-4-(methylamino)benzamide
CID 63187586
3,5-difluoro-N-(2-hydroxypropyl)-N-methyl-4-(methylamino)benzamide
CID 63185592

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline?
The IUPAC name of 4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline (CID 130222929) is 4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline.
What is the SMILES notation for 4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline?
The canonical SMILES for 4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline is CNc1c(F)cc(/C(C)=N/SC(C)(C)C)cc1F.
What is the InChIKey of 4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline?
The InChIKey is QPGDOESHIATWKW-CAOOACKPSA-N. The full InChI is InChI=1S/C13H18F2N2S/c1-8(17-18-13(2,3)4)9-6-10(14)12(16-5)11(15)7-9/h6-7,16H,1-5H3/b17-8+.
What are the key properties of 4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline?
4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline has a molecular weight of 272.36 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-tert-butylsulfanyl-C-methylcarbonimidoyl]-2,6-difluoro-N-methylaniline is sourced from PubChem (CID 130222929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).