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

C23H26N2S2 — CID 2796342

IUPAC2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
SMILESCc1cc(C)c(CSc2ccccc2N)c(C)c1CSc1ccccc1N
InChIInChI=1S/C23H26N2S2/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/h4-12H,13-14,24-25H2,1-3H3
InChIKeyWBRPNYBFISDTSC-UHFFFAOYSA-N
MW394.61 g/mol
LogP6.36
Rot. Bonds6

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

2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline (PubChem CID 2796342) has the molecular formula C23H26N2S2 and a molecular weight of 394.61 g/mol. Its IUPAC name is 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
PubChem CID2796342
Molecular FormulaC23H26N2S2
Molecular Weight394.61 g/mol
Exact Mass394.15
IUPAC Name2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline
SMILESCc1cc(C)c(CSc2ccccc2N)c(C)c1CSc1ccccc1N
InChIInChI=1S/C23H26N2S2/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/h4-12H,13-14,24-25H2,1-3H3
InChIKeyWBRPNYBFISDTSC-UHFFFAOYSA-N
XLogP6.36
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.61
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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?
The IUPAC name of 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline (CID 2796342) is 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline.
What is the SMILES notation for 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
The canonical SMILES for 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline is Cc1cc(C)c(CSc2ccccc2N)c(C)c1CSc1ccccc1N.
What is the InChIKey of 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
The InChIKey is WBRPNYBFISDTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2S2/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/h4-12H,13-14,24-25H2,1-3H3.
What are the key properties of 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline?
2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline has a molecular weight of 394.61 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-aminophenyl)sulfanylmethyl]-2,4,6-trimethylphenyl]methylsulfanyl]aniline is sourced from PubChem (CID 2796342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).