2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane

C16H18F3NS — CID 156833126

IUPAC2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane
SMILESCC.Cc1ccc(SNc2ccc(F)c(C)c2F)cc1F
InChIInChI=1S/C14H12F3NS.C2H6/c1-8-3-4-10(7-12(8)16)19-18-13-6-5-11(15)9(2)14(13)17;1-2/h3-7,18H,1-2H3;1-2H3
InChIKeyVNGNCWNRFBTLAQ-UHFFFAOYSA-N
MW313.39 g/mol
LogP5.87
Rot. Bonds3

About 2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane

2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane (PubChem CID 156833126) has the molecular formula C16H18F3NS and a molecular weight of 313.39 g/mol. Its IUPAC name is 2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane.

Molecular Properties

Compound Name2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane
PubChem CID156833126
Molecular FormulaC16H18F3NS
Molecular Weight313.39 g/mol
Exact Mass313.11
IUPAC Name2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane
SMILESCC.Cc1ccc(SNc2ccc(F)c(C)c2F)cc1F
InChIInChI=1S/C14H12F3NS.C2H6/c1-8-3-4-10(7-12(8)16)19-18-13-6-5-11(15)9(2)14(13)17;1-2/h3-7,18H,1-2H3;1-2H3
InChIKeyVNGNCWNRFBTLAQ-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.39
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[2,6-difluoro-3-[(3-fluoro-4-methylphenyl)sulfanylamino]phenyl]quinazolin-2-amine;ethane
CID 156833105
2-fluoro-1-methyl-4-methylsulfanylbenzene
CID 53414492
2-[(3-fluoro-4-methylphenyl)sulfanylamino]-2-methylpropanal
CID 144522173
2,4-difluoro-N,3-dimethylaniline
CID 134441747
[2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol
CID 156833206
N-(2,4-difluoro-3-methylphenyl)methanesulfinamide;ethane
CID 163229300
(4-fluoro-3-methylphenyl)sulfanylhydrazine
CID 117036003
1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane
CID 166081433
5-chloro-N-(3,4-dichlorophenyl)sulfanyl-2-methylsulfanylaniline
CID 130412201
4-cyclobutylsulfanyl-2-fluoro-1-methylbenzene
CID 142302285
2,3-difluoro-1,4-dimethylbenzene;2-fluoro-1,4-dimethylbenzene
CID 90931442
4-chloro-2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645041

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane?
The IUPAC name of 2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane (CID 156833126) is 2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane.
What is the SMILES notation for 2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane?
The canonical SMILES for 2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane is CC.Cc1ccc(SNc2ccc(F)c(C)c2F)cc1F.
What is the InChIKey of 2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane?
The InChIKey is VNGNCWNRFBTLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NS.C2H6/c1-8-3-4-10(7-12(8)16)19-18-13-6-5-11(15)9(2)14(13)17;1-2/h3-7,18H,1-2H3;1-2H3.
What are the key properties of 2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane?
2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane has a molecular weight of 313.39 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane is sourced from PubChem (CID 156833126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).