2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline

C30H33N3S3 — CID 11341583

IUPAC2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
SMILESCc1c(CSc2ccccc2N)c(C)c(CSc2ccccc2N)c(C)c1CSc1ccccc1N
InChIInChI=1S/C30H33N3S3/c1-19-22(16-34-28-13-7-4-10-25(28)31)20(2)24(18-36-30-15-9-6-12-27(30)33)21(3)23(19)17-35-29-14-8-5-11-26(29)32/h4-15H,16-18,31-33H2,1-3H3
InChIKeyAFLJAQLKKGPKOX-UHFFFAOYSA-N
MW531.82 g/mol
LogP8.24
Rot. Bonds9

About 2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline

2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline (PubChem CID 11341583) has the molecular formula C30H33N3S3 and a molecular weight of 531.82 g/mol. Its IUPAC name is 2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
PubChem CID11341583
Molecular FormulaC30H33N3S3
Molecular Weight531.82 g/mol
Exact Mass531.18
IUPAC Name2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
SMILESCc1c(CSc2ccccc2N)c(C)c(CSc2ccccc2N)c(C)c1CSc1ccccc1N
InChIInChI=1S/C30H33N3S3/c1-19-22(16-34-28-13-7-4-10-25(28)31)20(2)24(18-36-30-15-9-6-12-27(30)33)21(3)23(19)17-35-29-14-8-5-11-26(29)32/h4-15H,16-18,31-33H2,1-3H3
InChIKeyAFLJAQLKKGPKOX-UHFFFAOYSA-N
XLogP8.24
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.82
LogP ≤ 58.24
H-Bond Donors ≤ 53
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-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
The IUPAC name of 2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline (CID 11341583) is 2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline.
What is the SMILES notation for 2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
The canonical SMILES for 2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline is Cc1c(CSc2ccccc2N)c(C)c(CSc2ccccc2N)c(C)c1CSc1ccccc1N.
What is the InChIKey of 2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
The InChIKey is AFLJAQLKKGPKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3S3/c1-19-22(16-34-28-13-7-4-10-25(28)31)20(2)24(18-36-30-15-9-6-12-27(30)33)21(3)23(19)17-35-29-14-8-5-11-26(29)32/h4-15H,16-18,31-33H2,1-3H3.
What are the key properties of 2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline has a molecular weight of 531.82 g/mol, XLogP of 8.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline is sourced from PubChem (CID 11341583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).