4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline

C20H22N2OS2 — CID 155547702

IUPAC4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline
SMILESCSc1ccc(NCc2ccc(CNc3ccc(SC)cc3)o2)cc1
InChIInChI=1S/C20H22N2OS2/c1-24-19-9-3-15(4-10-19)21-13-17-7-8-18(23-17)14-22-16-5-11-20(25-2)12-6-16/h3-12,21-22H,13-14H2,1-2H3
InChIKeyZMLBKKOFGXSUAL-UHFFFAOYSA-N
MW370.54 g/mol
LogP5.95
Rot. Bonds8

About 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline

4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline (PubChem CID 155547702) has the molecular formula C20H22N2OS2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline
PubChem CID155547702
Molecular FormulaC20H22N2OS2
Molecular Weight370.54 g/mol
Exact Mass370.12
IUPAC Name4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline
SMILESCSc1ccc(NCc2ccc(CNc3ccc(SC)cc3)o2)cc1
InChIInChI=1S/C20H22N2OS2/c1-24-19-9-3-15(4-10-19)21-13-17-7-8-18(23-17)14-22-16-5-11-20(25-2)12-6-16/h3-12,21-22H,13-14H2,1-2H3
InChIKeyZMLBKKOFGXSUAL-UHFFFAOYSA-N
XLogP5.95
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.54
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline?
The IUPAC name of 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline (CID 155547702) is 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline.
What is the SMILES notation for 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline?
The canonical SMILES for 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline is CSc1ccc(NCc2ccc(CNc3ccc(SC)cc3)o2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline?
The InChIKey is ZMLBKKOFGXSUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS2/c1-24-19-9-3-15(4-10-19)21-13-17-7-8-18(23-17)14-22-16-5-11-20(25-2)12-6-16/h3-12,21-22H,13-14H2,1-2H3.
What are the key properties of 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline?
4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline has a molecular weight of 370.54 g/mol, XLogP of 5.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]furan-2-yl]methyl]aniline is sourced from PubChem (CID 155547702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).