2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate

C13H20N2OS2 — CID 122370634

IUPAC2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCOc1ccc(N)cc1
InChIInChI=1S/C13H20N2OS2/c1-3-15(4-2)13(17)18-10-9-16-12-7-5-11(14)6-8-12/h5-8H,3-4,9-10,14H2,1-2H3
InChIKeyLSUNBKNQNDKCNV-UHFFFAOYSA-N
MW284.45 g/mol
LogP3.01
Rot. Bonds6

About 2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate

2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate (PubChem CID 122370634) has the molecular formula C13H20N2OS2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate
PubChem CID122370634
Molecular FormulaC13H20N2OS2
Molecular Weight284.45 g/mol
Exact Mass284.10
IUPAC Name2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCCOc1ccc(N)cc1
InChIInChI=1S/C13H20N2OS2/c1-3-15(4-2)13(17)18-10-9-16-12-7-5-11(14)6-8-12/h5-8H,3-4,9-10,14H2,1-2H3
InChIKeyLSUNBKNQNDKCNV-UHFFFAOYSA-N
XLogP3.01
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylphenoxy)ethyl carbamodithioate
CID 2294136
4-[2-(2-methylbutylsulfanyl)ethoxy]aniline
CID 107748817
4-[2-[4-[2-(4-aminophenoxy)ethoxy]phenoxy]ethoxy]aniline;azane
CID 67942387
sodium;N,N-diethylcarbamodithioate;ethanol;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl N,N-diethylcarbamodithioate;2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 4-methylbenzenesulfonate
CID 159471288
4-(2-ethoxyethoxy)aniline
CID 16641299
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
2-(4-aminophenoxy)-N-(2-ethoxyethyl)-N-ethylacetamide
CID 63696448
4-[(4-butoxyphenyl)diazenyl]aniline
CID 3684446
2-(diethylcarbamothioylsulfanyl)ethyl 2,2-dimethylbutanoate
CID 118000269
N-[2-(4-aminophenoxy)ethyl]-methyl-N-propylboronamidic acid
CID 59917836
2-(4-aminophenoxy)-N-ethyl-N-propylacetamide
CID 61094181
4-[2-[ethyl(2-methylbutyl)amino]ethoxy]aniline
CID 79477986

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate?
The IUPAC name of 2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate (CID 122370634) is 2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate.
What is the SMILES notation for 2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate?
The canonical SMILES for 2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCCOc1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate?
The InChIKey is LSUNBKNQNDKCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS2/c1-3-15(4-2)13(17)18-10-9-16-12-7-5-11(14)6-8-12/h5-8H,3-4,9-10,14H2,1-2H3.
What are the key properties of 2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate?
2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate has a molecular weight of 284.45 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenoxy)ethyl N,N-diethylcarbamodithioate is sourced from PubChem (CID 122370634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).