2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline

C38H38F6N4S2 — CID 87785622

IUPAC2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline
SMILESCc1cc(C)c(CSc2ccccc2N)c(C)c1CSc1ccccc1N.Nc1cc(Cc2cc(N)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H26N2S2.C15H12F6N2/c1-15-12-16(2)19(14-27-23-11-7-5-9-21(23)25)17(3)18(15)13-26-22-10-6-4-8-20(22)24;16-14(17,18)10-2-8(4-12(22)6-10)1-9-3-11(15(19,20)21)7-13(23)5-9/h4-12H,13-14,24-25H2,1-3H3;2-7H,1,22-23H2
InChIKeyRQDGIHXLQSXKSL-UHFFFAOYSA-N
MW728.87 g/mol
LogP10.84
Rot. Bonds8

About 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline

2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline (PubChem CID 87785622) has the molecular formula C38H38F6N4S2 and a molecular weight of 728.87 g/mol. Its IUPAC name is 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline
PubChem CID87785622
Molecular FormulaC38H38F6N4S2
Molecular Weight728.87 g/mol
Exact Mass728.24
IUPAC Name2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline
SMILESCc1cc(C)c(CSc2ccccc2N)c(C)c1CSc1ccccc1N.Nc1cc(Cc2cc(N)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C23H26N2S2.C15H12F6N2/c1-15-12-16(2)19(14-27-23-11-7-5-9-21(23)25)17(3)18(15)13-26-22-10-6-4-8-20(22)24;16-14(17,18)10-2-8(4-12(22)6-10)1-9-3-11(15(19,20)21)7-13(23)5-9/h4-12H,13-14,24-25H2,1-3H3;2-7H,1,22-23H2
InChIKeyRQDGIHXLQSXKSL-UHFFFAOYSA-N
XLogP10.84
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.87
LogP ≤ 510.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline (CID 87785622) is 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline is Cc1cc(C)c(CSc2ccccc2N)c(C)c1CSc1ccccc1N.Nc1cc(Cc2cc(N)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline?
The InChIKey is RQDGIHXLQSXKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2S2.C15H12F6N2/c1-15-12-16(2)19(14-27-23-11-7-5-9-21(23)25)17(3)18(15)13-26-22-10-6-4-8-20(22)24;16-14(17,18)10-2-8(4-12(22)6-10)1-9-3-11(15(19,20)21)7-13(23)5-9/h4-12H,13-14,24-25H2,1-3H3;2-7H,1,22-23H2.
What are the key properties of 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline?
2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline has a molecular weight of 728.87 g/mol, XLogP of 10.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline;3-[[3-amino-5-(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 87785622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).