2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol

C26H20F4N2S2 — CID 20762530

IUPAC2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol
SMILESFc1ccc(C(Nc2ccccc2S)C(Nc2ccccc2S)c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C26H20F4N2S2/c27-15-9-11-17(19(29)13-15)25(31-21-5-1-3-7-23(21)33)26(18-12-10-16(28)14-20(18)30)32-22-6-2-4-8-24(22)34/h1-14,25-26,31-34H
InChIKeyZTBLZPLCUKQZNE-UHFFFAOYSA-N
MW500.59 g/mol
LogP7.83
Rot. Bonds7

About 2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol

2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol (PubChem CID 20762530) has the molecular formula C26H20F4N2S2 and a molecular weight of 500.59 g/mol. Its IUPAC name is 2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol.

Molecular Properties

Compound Name2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol
PubChem CID20762530
Molecular FormulaC26H20F4N2S2
Molecular Weight500.59 g/mol
Exact Mass500.10
IUPAC Name2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol
SMILESFc1ccc(C(Nc2ccccc2S)C(Nc2ccccc2S)c2ccc(F)cc2F)c(F)c1
InChIInChI=1S/C26H20F4N2S2/c27-15-9-11-17(19(29)13-15)25(31-21-5-1-3-7-23(21)33)26(18-12-10-16(28)14-20(18)30)32-22-6-2-4-8-24(22)34/h1-14,25-26,31-34H
InChIKeyZTBLZPLCUKQZNE-UHFFFAOYSA-N
XLogP7.83
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[[1,2-bis(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol
CID 20762520
2-bromo-N-[1-(2,4-difluorophenyl)ethyl]aniline
CID 43194501
2-(2-chloroanilino)-2-(2,4-difluorophenyl)acetamide
CID 61006519
1-(2,4-difluorophenyl)-1-(2-fluorophenyl)-N-methylmethanamine
CID 43484143
N-[1-(2,4-difluorophenyl)ethyl]-2,5-difluoroaniline
CID 43192585
(2,4-difluorophenyl)methanediol
CID 91089962
1-[chloro-(2,4-difluorophenyl)methyl]-2,4-difluorobenzene
CID 61086405
(2,4-difluorophenyl)methanediamine
CID 116939170
1-(2,4-difluorophenyl)-N-methyl-1-phenylmethanamine
CID 43481546
1-(2,4-difluorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]ethanamine
CID 43680818
1-(2,4-difluorophenyl)-2-(2-methylsulfanylanilino)ethanol
CID 107644662
(1R)-N-[1-(2,4-difluorophenyl)ethyl]-1-phenylethanamine
CID 78956119

Frequently Asked Questions

What is the IUPAC name of 2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol?
The IUPAC name of 2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol (CID 20762530) is 2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol.
What is the SMILES notation for 2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol?
The canonical SMILES for 2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol is Fc1ccc(C(Nc2ccccc2S)C(Nc2ccccc2S)c2ccc(F)cc2F)c(F)c1.
What is the InChIKey of 2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol?
The InChIKey is ZTBLZPLCUKQZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F4N2S2/c27-15-9-11-17(19(29)13-15)25(31-21-5-1-3-7-23(21)33)26(18-12-10-16(28)14-20(18)30)32-22-6-2-4-8-24(22)34/h1-14,25-26,31-34H.
What are the key properties of 2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol?
2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol has a molecular weight of 500.59 g/mol, XLogP of 7.83, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,2-bis(2,4-difluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol is sourced from PubChem (CID 20762530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).