2-[4-(diethylamino)anilino]ethanethiol

C12H20N2S — CID 83962996

IUPAC2-[4-(diethylamino)anilino]ethanethiol
SMILESCCN(CC)c1ccc(NCCS)cc1
InChIInChI=1S/C12H20N2S/c1-3-14(4-2)12-7-5-11(6-8-12)13-9-10-15/h5-8,13,15H,3-4,9-10H2,1-2H3
InChIKeyTYLMAMDERODQKQ-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.87
Rot. Bonds6

About 2-[4-(diethylamino)anilino]ethanethiol

2-[4-(diethylamino)anilino]ethanethiol (PubChem CID 83962996) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is 2-[4-(diethylamino)anilino]ethanethiol.

Molecular Properties

Compound Name2-[4-(diethylamino)anilino]ethanethiol
PubChem CID83962996
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC Name2-[4-(diethylamino)anilino]ethanethiol
SMILESCCN(CC)c1ccc(NCCS)cc1
InChIInChI=1S/C12H20N2S/c1-3-14(4-2)12-7-5-11(6-8-12)13-9-10-15/h5-8,13,15H,3-4,9-10H2,1-2H3
InChIKeyTYLMAMDERODQKQ-UHFFFAOYSA-N
XLogP2.87
TPSA15.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-N,4-N-diethyl-1-N-(2-ethylsulfonylethyl)benzene-1,4-diamine
CID 55158057
3-[4-(diethylamino)anilino]propanenitrile
CID 39261332
4-N,4-N-diethyl-1-N-(3-methylsulfanylpropyl)benzene-1,4-diamine
CID 43680115
4-N,4-N-diethyl-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
CID 115513702
4-N,4-N-diethyl-1-N-(2-phenylethyl)benzene-1,4-diamine
CID 39367289
1-N-(2,2-dimethylpropyl)-4-N,4-N-diethylbenzene-1,4-diamine
CID 54796313
2-[4-(diethylamino)anilino]acetic acid;dihydrochloride
CID 131880910
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
2-[4-(diethylamino)anilino]acetonitrile
CID 63180222
2-[4-(diethylamino)anilino]-N-[4-(diethylamino)phenyl]acetamide
CID 109010373
2-(4-methylanilino)ethanethiol
CID 13460852
3-[4-(diethylamino)anilino]-N'-hydroxypropanimidamide
CID 77031082

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)anilino]ethanethiol?
The IUPAC name of 2-[4-(diethylamino)anilino]ethanethiol (CID 83962996) is 2-[4-(diethylamino)anilino]ethanethiol.
What is the SMILES notation for 2-[4-(diethylamino)anilino]ethanethiol?
The canonical SMILES for 2-[4-(diethylamino)anilino]ethanethiol is CCN(CC)c1ccc(NCCS)cc1.
What is the InChIKey of 2-[4-(diethylamino)anilino]ethanethiol?
The InChIKey is TYLMAMDERODQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-3-14(4-2)12-7-5-11(6-8-12)13-9-10-15/h5-8,13,15H,3-4,9-10H2,1-2H3.
What are the key properties of 2-[4-(diethylamino)anilino]ethanethiol?
2-[4-(diethylamino)anilino]ethanethiol has a molecular weight of 224.37 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)anilino]ethanethiol is sourced from PubChem (CID 83962996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).