2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline

C36H45N3S3 — CID 42605047

IUPAC2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline
SMILESCCc1c(CNc2ccccc2SC)c(CC)c(CNc2ccccc2SC)c(CC)c1CNc1ccccc1SC
InChIInChI=1S/C36H45N3S3/c1-7-25-28(22-37-31-16-10-13-19-34(31)40-4)26(8-2)30(24-39-33-18-12-15-21-36(33)42-6)27(9-3)29(25)23-38-32-17-11-14-20-35(32)41-5/h10-21,37-39H,7-9,22-24H2,1-6H3
InChIKeyTYOPYUDHUWTFGL-UHFFFAOYSA-N
MW615.98 g/mol
LogP10.38
Rot. Bonds15

About 2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline

2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline (PubChem CID 42605047) has the molecular formula C36H45N3S3 and a molecular weight of 615.98 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline
PubChem CID42605047
Molecular FormulaC36H45N3S3
Molecular Weight615.98 g/mol
Exact Mass615.28
IUPAC Name2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline
SMILESCCc1c(CNc2ccccc2SC)c(CC)c(CNc2ccccc2SC)c(CC)c1CNc1ccccc1SC
InChIInChI=1S/C36H45N3S3/c1-7-25-28(22-37-31-16-10-13-19-34(31)40-4)26(8-2)30(24-39-33-18-12-15-21-36(33)42-6)27(9-3)29(25)23-38-32-17-11-14-20-35(32)41-5/h10-21,37-39H,7-9,22-24H2,1-6H3
InChIKeyTYOPYUDHUWTFGL-UHFFFAOYSA-N
XLogP10.38
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.98
LogP ≤ 510.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline?
The IUPAC name of 2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline (CID 42605047) is 2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline.
What is the SMILES notation for 2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline?
The canonical SMILES for 2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline is CCc1c(CNc2ccccc2SC)c(CC)c(CNc2ccccc2SC)c(CC)c1CNc1ccccc1SC.
What is the InChIKey of 2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline?
The InChIKey is TYOPYUDHUWTFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3S3/c1-7-25-28(22-37-31-16-10-13-19-34(31)40-4)26(8-2)30(24-39-33-18-12-15-21-36(33)42-6)27(9-3)29(25)23-38-32-17-11-14-20-35(32)41-5/h10-21,37-39H,7-9,22-24H2,1-6H3.
What are the key properties of 2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline?
2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline has a molecular weight of 615.98 g/mol, XLogP of 10.38, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[[2,4,6-triethyl-3,5-bis[(2-methylsulfanylanilino)methyl]phenyl]methyl]aniline is sourced from PubChem (CID 42605047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).