1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane

C14H18F2N2S2 — CID 166081433

IUPAC1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane
SMILESCC.Cc1scc(SNc2ccc(F)c(N)c2F)c1C
InChIInChI=1S/C12H12F2N2S2.C2H6/c1-6-7(2)17-5-10(6)18-16-9-4-3-8(13)12(15)11(9)14;1-2/h3-5,16H,15H2,1-2H3;1-2H3
InChIKeyLOPNLWYACYGXJH-UHFFFAOYSA-N
MW316.44 g/mol
LogP5.37
Rot. Bonds3

About 1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane

1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane (PubChem CID 166081433) has the molecular formula C14H18F2N2S2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane.

Molecular Properties

Compound Name1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane
PubChem CID166081433
Molecular FormulaC14H18F2N2S2
Molecular Weight316.44 g/mol
Exact Mass316.09
IUPAC Name1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane
SMILESCC.Cc1scc(SNc2ccc(F)c(N)c2F)c1C
InChIInChI=1S/C12H12F2N2S2.C2H6/c1-6-7(2)17-5-10(6)18-16-9-4-3-8(13)12(15)11(9)14;1-2/h3-5,16H,15H2,1-2H3;1-2H3
InChIKeyLOPNLWYACYGXJH-UHFFFAOYSA-N
XLogP5.37
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-(3-fluoro-4-methylphenyl)sulfanyl-3-methylaniline;ethane
CID 156833126
[2,5-dichloro-3-(2,4-difluoro-3-methylanilino)sulfanylphenyl]methanol
CID 156833206
N-(3-amino-2,4-difluorophenyl)-3-fluoro-2,4-dimethylbenzenesulfonamide
CID 171763125
3-bromo-N-(2,5-dichlorophenyl)sulfanyl-2,4-difluoroaniline
CID 156833236
ethane;2,3,4-trifluoro-N-methylaniline
CID 157043663
3,4-difluoro-2-methylaniline;ethane
CID 143670035
N,2,3,4-tetrafluoroaniline
CID 54516145
2,4-difluoro-N,3-dimethylaniline
CID 134441747
(4,5-dimethylthiophen-3-yl)-(furan-3-yl)methanamine
CID 130815462
3-(4-bromothiophen-3-yl)-2,6-difluoroaniline
CID 165455093
N-(4-fluoro-2-methylphenyl)-4,5-dimethylthiophene-3-carboxamide
CID 17069419
6-[3-[(2,5-dichlorophenyl)sulfanylamino]-2,6-difluorophenyl]quinazolin-2-amine
CID 156833178

Frequently Asked Questions

What is the IUPAC name of 1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane?
The IUPAC name of 1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane (CID 166081433) is 1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane.
What is the SMILES notation for 1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane?
The canonical SMILES for 1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane is CC.Cc1scc(SNc2ccc(F)c(N)c2F)c1C.
What is the InChIKey of 1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane?
The InChIKey is LOPNLWYACYGXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2S2.C2H6/c1-6-7(2)17-5-10(6)18-16-9-4-3-8(13)12(15)11(9)14;1-2/h3-5,16H,15H2,1-2H3;1-2H3.
What are the key properties of 1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane?
1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane has a molecular weight of 316.44 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4,5-dimethylthiophen-3-yl)sulfanyl-2,4-difluorobenzene-1,3-diamine;ethane is sourced from PubChem (CID 166081433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).