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

C20H22N2S3 — CID 155515615

IUPAC4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]methyl]aniline
SMILESCSc1ccc(NCc2ccc(CNc3ccc(SC)cc3)s2)cc1
InChIInChI=1S/C20H22N2S3/c1-23-17-7-3-15(4-8-17)21-13-19-11-12-20(25-19)14-22-16-5-9-18(24-2)10-6-16/h3-12,21-22H,13-14H2,1-2H3
InChIKeyUUJBDUDPHDHJDA-UHFFFAOYSA-N
MW386.61 g/mol
LogP6.42
Rot. Bonds8

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

4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]methyl]aniline (PubChem CID 155515615) has the molecular formula C20H22N2S3 and a molecular weight of 386.61 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]methyl]aniline.

Molecular Properties

Compound Name4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]methyl]aniline
PubChem CID155515615
Molecular FormulaC20H22N2S3
Molecular Weight386.61 g/mol
Exact Mass386.09
IUPAC Name4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]methyl]aniline
SMILESCSc1ccc(NCc2ccc(CNc3ccc(SC)cc3)s2)cc1
InChIInChI=1S/C20H22N2S3/c1-23-17-7-3-15(4-8-17)21-13-19-11-12-20(25-19)14-22-16-5-9-18(24-2)10-6-16/h3-12,21-22H,13-14H2,1-2H3
InChIKeyUUJBDUDPHDHJDA-UHFFFAOYSA-N
XLogP6.42
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.61
LogP ≤ 56.42
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]thiophen-2-yl]methyl]aniline?
The IUPAC name of 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]methyl]aniline (CID 155515615) is 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]methyl]aniline.
What is the SMILES notation for 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]methyl]aniline?
The canonical SMILES for 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]methyl]aniline is CSc1ccc(NCc2ccc(CNc3ccc(SC)cc3)s2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]methyl]aniline?
The InChIKey is UUJBDUDPHDHJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S3/c1-23-17-7-3-15(4-8-17)21-13-19-11-12-20(25-19)14-22-16-5-9-18(24-2)10-6-16/h3-12,21-22H,13-14H2,1-2H3.
What are the key properties of 4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]methyl]aniline?
4-methylsulfanyl-N-[[5-[(4-methylsulfanylanilino)methyl]thiophen-2-yl]methyl]aniline has a molecular weight of 386.61 g/mol, XLogP of 6.42, 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]thiophen-2-yl]methyl]aniline is sourced from PubChem (CID 155515615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).