4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline

C22H32N2S4 — CID 19754969

IUPAC4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline
SMILESCCSc1cc(C(C)c2cc(SCC)c(N)c(SCC)c2)cc(SCC)c1N
InChIInChI=1S/C22H32N2S4/c1-6-25-17-10-15(11-18(21(17)23)26-7-2)14(5)16-12-19(27-8-3)22(24)20(13-16)28-9-4/h10-14H,6-9,23-24H2,1-5H3
InChIKeyHMNSOADMBBTZCU-UHFFFAOYSA-N
MW452.78 g/mol
LogP7.45
Rot. Bonds10

About 4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline

4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline (PubChem CID 19754969) has the molecular formula C22H32N2S4 and a molecular weight of 452.78 g/mol. Its IUPAC name is 4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline.

Molecular Properties

Compound Name4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline
PubChem CID19754969
Molecular FormulaC22H32N2S4
Molecular Weight452.78 g/mol
Exact Mass452.14
IUPAC Name4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline
SMILESCCSc1cc(C(C)c2cc(SCC)c(N)c(SCC)c2)cc(SCC)c1N
InChIInChI=1S/C22H32N2S4/c1-6-25-17-10-15(11-18(21(17)23)26-7-2)14(5)16-12-19(27-8-3)22(24)20(13-16)28-9-4/h10-14H,6-9,23-24H2,1-5H3
InChIKeyHMNSOADMBBTZCU-UHFFFAOYSA-N
XLogP7.45
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.78
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-ethylsulfanyl-4-propan-2-ylbenzene
CID 166781432
2-ethylsulfanyl-4,5-difluoroaniline
CID 130536650
1,4-diamino-2-ethylsulfanylanthracene-9,10-dione
CID 20695767
5-chloro-2-ethylsulfanylaniline;hydrochloride
CID 17381710
2-ethylsulfanyl-4,5-dimethoxyaniline
CID 12694267
2-amino-5-ethylsulfanyl-4-methylbenzonitrile
CID 130570159
3,5-bis(ethylsulfanyl)aniline
CID 10846271
3-(aminomethyl)-4-ethylsulfanylaniline
CID 82504016
4-butan-2-yl-2,6-diethylaniline
CID 12905471
4-bromo-2-ethylsulfanyl-5-fluoroaniline
CID 116736796
1-ethylsulfanyl-3,5-di(propan-2-yl)benzene
CID 162469287
chloro-(2-ethylsulfanylphenyl)methanamine
CID 174741765

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline?
The IUPAC name of 4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline (CID 19754969) is 4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline.
What is the SMILES notation for 4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline?
The canonical SMILES for 4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline is CCSc1cc(C(C)c2cc(SCC)c(N)c(SCC)c2)cc(SCC)c1N.
What is the InChIKey of 4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline?
The InChIKey is HMNSOADMBBTZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2S4/c1-6-25-17-10-15(11-18(21(17)23)26-7-2)14(5)16-12-19(27-8-3)22(24)20(13-16)28-9-4/h10-14H,6-9,23-24H2,1-5H3.
What are the key properties of 4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline?
4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline has a molecular weight of 452.78 g/mol, XLogP of 7.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-amino-3,5-bis(ethylsulfanyl)phenyl]ethyl]-2,6-bis(ethylsulfanyl)aniline is sourced from PubChem (CID 19754969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).