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

C26H22F2N2S2 — CID 20762520

IUPAC2-[[1,2-bis(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol
SMILESFc1ccc(C(Nc2ccccc2S)C(Nc2ccccc2S)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22F2N2S2/c27-19-13-9-17(10-14-19)25(29-21-5-1-3-7-23(21)31)26(18-11-15-20(28)16-12-18)30-22-6-2-4-8-24(22)32/h1-16,25-26,29-32H
InChIKeyHNLVFTFJTFYTJZ-UHFFFAOYSA-N
MW464.61 g/mol
LogP7.55
Rot. Bonds7

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

2-[[1,2-bis(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol (PubChem CID 20762520) has the molecular formula C26H22F2N2S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-[[1,2-bis(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol.

Molecular Properties

Compound Name2-[[1,2-bis(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol
PubChem CID20762520
Molecular FormulaC26H22F2N2S2
Molecular Weight464.61 g/mol
Exact Mass464.12
IUPAC Name2-[[1,2-bis(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol
SMILESFc1ccc(C(Nc2ccccc2S)C(Nc2ccccc2S)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H22F2N2S2/c27-19-13-9-17(10-14-19)25(29-21-5-1-3-7-23(21)31)26(18-11-15-20(28)16-12-18)30-22-6-2-4-8-24(22)32/h1-16,25-26,29-32H
InChIKeyHNLVFTFJTFYTJZ-UHFFFAOYSA-N
XLogP7.55
TPSA24.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 57.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1,2-bis(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol?
The IUPAC name of 2-[[1,2-bis(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol (CID 20762520) is 2-[[1,2-bis(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol.
What is the SMILES notation for 2-[[1,2-bis(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol?
The canonical SMILES for 2-[[1,2-bis(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol is Fc1ccc(C(Nc2ccccc2S)C(Nc2ccccc2S)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[1,2-bis(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol?
The InChIKey is HNLVFTFJTFYTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N2S2/c27-19-13-9-17(10-14-19)25(29-21-5-1-3-7-23(21)31)26(18-11-15-20(28)16-12-18)30-22-6-2-4-8-24(22)32/h1-16,25-26,29-32H.
What are the key properties of 2-[[1,2-bis(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol?
2-[[1,2-bis(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol has a molecular weight of 464.61 g/mol, XLogP of 7.55, 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(4-fluorophenyl)-2-(2-sulfanylanilino)ethyl]amino]benzenethiol is sourced from PubChem (CID 20762520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).