2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol

C30H26F6N2O3S2 — CID 58219139

IUPAC2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol
SMILESCOc1ccc(NC(c2ccccc2OC(F)(F)F)C(Nc2ccc(C)cc2S)c2ccccc2OC(F)(F)F)c(S)c1
InChIInChI=1S/C30H26F6N2O3S2/c1-17-11-13-21(25(42)15-17)37-27(19-7-3-5-9-23(19)40-29(31,32)33)28(38-22-14-12-18(39-2)16-26(22)43)20-8-4-6-10-24(20)41-30(34,35)36/h3-16,27-28,37-38,42-43H,1-2H3
InChIKeyJICUHODPYDSIGJ-UHFFFAOYSA-N
MW640.67 g/mol
LogP9.38
Rot. Bonds10

About 2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol

2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol (PubChem CID 58219139) has the molecular formula C30H26F6N2O3S2 and a molecular weight of 640.67 g/mol. Its IUPAC name is 2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol.

Molecular Properties

Compound Name2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol
PubChem CID58219139
Molecular FormulaC30H26F6N2O3S2
Molecular Weight640.67 g/mol
Exact Mass640.13
IUPAC Name2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol
SMILESCOc1ccc(NC(c2ccccc2OC(F)(F)F)C(Nc2ccc(C)cc2S)c2ccccc2OC(F)(F)F)c(S)c1
InChIInChI=1S/C30H26F6N2O3S2/c1-17-11-13-21(25(42)15-17)37-27(19-7-3-5-9-23(19)40-29(31,32)33)28(38-22-14-12-18(39-2)16-26(22)43)20-8-4-6-10-24(20)41-30(34,35)36/h3-16,27-28,37-38,42-43H,1-2H3
InChIKeyJICUHODPYDSIGJ-UHFFFAOYSA-N
XLogP9.38
TPSA51.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 59.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol with MolForge

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Related Compounds

4-methoxy-2-(trifluoromethoxy)benzenethiol
CID 170998408
methyl 4-methoxy-2-[2-(trifluoromethoxy)phenyl]benzoate
CID 134635550
2,2-dimethoxy-N-methyl-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 79492226
(S)-(2-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239727
1-[(1R)-1-(2-methoxyphenyl)ethyl]-2-methyl-4-(trifluoromethoxy)benzene
CID 134959786
2-(2,5-dimethoxyphenyl)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 78827090
2-(4-methylphenoxy)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 35202525
2-(5-methyl-2-propan-2-ylphenoxy)-N-[2-(trifluoromethoxy)phenyl]acetamide
CID 18272936
1-methyl-2-(trifluoromethoxy)benzene
CID 159717363
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
1-methyl-3-[2-(trifluoromethoxy)phenyl]benzene
CID 69482191
ethane;2-fluoro-1-methoxy-3-propan-2-ylbenzene;1-methyl-4-(trifluoromethoxy)benzene
CID 176686233

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol?
The IUPAC name of 2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol (CID 58219139) is 2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol.
What is the SMILES notation for 2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol?
The canonical SMILES for 2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol is COc1ccc(NC(c2ccccc2OC(F)(F)F)C(Nc2ccc(C)cc2S)c2ccccc2OC(F)(F)F)c(S)c1.
What is the InChIKey of 2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol?
The InChIKey is JICUHODPYDSIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N2O3S2/c1-17-11-13-21(25(42)15-17)37-27(19-7-3-5-9-23(19)40-29(31,32)33)28(38-22-14-12-18(39-2)16-26(22)43)20-8-4-6-10-24(20)41-30(34,35)36/h3-16,27-28,37-38,42-43H,1-2H3.
What are the key properties of 2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol?
2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol has a molecular weight of 640.67 g/mol, XLogP of 9.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxy-2-sulfanylanilino)-1,2-bis[2-(trifluoromethoxy)phenyl]ethyl]amino]-5-methylbenzenethiol is sourced from PubChem (CID 58219139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).