2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol

C19H27N3OS2 — CID 143265119

IUPAC2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol
SMILESCOc1ccc(C(CS)NCCNC(CS)c2ccc(N)cc2)cc1
InChIInChI=1S/C19H27N3OS2/c1-23-17-8-4-15(5-9-17)19(13-25)22-11-10-21-18(12-24)14-2-6-16(20)7-3-14/h2-9,18-19,21-22,24-25H,10-13,20H2,1H3
InChIKeyJVEOYJPIONVOMY-UHFFFAOYSA-N
MW377.58 g/mol
LogP3.10
Rot. Bonds10

About 2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol

2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol (PubChem CID 143265119) has the molecular formula C19H27N3OS2 and a molecular weight of 377.58 g/mol. Its IUPAC name is 2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol.

Molecular Properties

Compound Name2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol
PubChem CID143265119
Molecular FormulaC19H27N3OS2
Molecular Weight377.58 g/mol
Exact Mass377.16
IUPAC Name2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol
SMILESCOc1ccc(C(CS)NCCNC(CS)c2ccc(N)cc2)cc1
InChIInChI=1S/C19H27N3OS2/c1-23-17-8-4-15(5-9-17)19(13-25)22-11-10-21-18(12-24)14-2-6-16(20)7-3-14/h2-9,18-19,21-22,24-25H,10-13,20H2,1H3
InChIKeyJVEOYJPIONVOMY-UHFFFAOYSA-N
XLogP3.10
TPSA59.31 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.58
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-aminophenyl)-2-[2-[[(E)-4-(4-methoxyphenyl)-1-sulfanylbut-3-en-2-yl]amino]ethylamino]but-3-ene-1-thiol
CID 143265121
4-[1-(4-methoxyphenyl)ethyl]aniline
CID 11644284
ethane;4-methoxyaniline
CID 144603339
4-methoxyaniline;hydrobromide
CID 518270
N-(2-methoxyethyl)-1-(4-methoxyphenyl)propan-1-amine
CID 43177275
N-[1-(4-aminophenyl)ethyl]-5-methoxypyridin-2-amine
CID 106504528
3-N-[1-(4-methoxyphenyl)ethyl]-4-methylbenzene-1,3-diamine
CID 66195446
1-(4-methoxyphenyl)-N-[2-(4-methoxyphenyl)ethyl]propan-1-amine
CID 43823991
1-(4-methoxyphenyl)-N-(2-methylsulfanylethyl)propan-1-amine
CID 60697408
1-(4-methoxyphenyl)-5-methyl-N-propylhexan-1-amine
CID 83161012
5-[1-(4-methoxyphenyl)propylamino]pentan-1-ol
CID 113350455
N-[1-(4-methoxyphenyl)-2-phenylethyl]propan-1-amine
CID 43495037

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol?
The IUPAC name of 2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol (CID 143265119) is 2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol.
What is the SMILES notation for 2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol?
The canonical SMILES for 2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol is COc1ccc(C(CS)NCCNC(CS)c2ccc(N)cc2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol?
The InChIKey is JVEOYJPIONVOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS2/c1-23-17-8-4-15(5-9-17)19(13-25)22-11-10-21-18(12-24)14-2-6-16(20)7-3-14/h2-9,18-19,21-22,24-25H,10-13,20H2,1H3.
What are the key properties of 2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol?
2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol has a molecular weight of 377.58 g/mol, XLogP of 3.10, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-2-[2-[[1-(4-methoxyphenyl)-2-sulfanylethyl]amino]ethylamino]ethanethiol is sourced from PubChem (CID 143265119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).