[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate

C17H26N2O2S2 — CID 8681499

IUPAC[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)NCCOc1ccc(C)cc1C
InChIInChI=1S/C17H26N2O2S2/c1-5-19(6-2)17(22)23-12-16(20)18-9-10-21-15-8-7-13(3)11-14(15)4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,18,20)
InChIKeyFNYTVUYEIZYZIU-UHFFFAOYSA-N
MW354.54 g/mol
LogP3.16
Rot. Bonds8

About [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate (PubChem CID 8681499) has the molecular formula C17H26N2O2S2 and a molecular weight of 354.54 g/mol. Its IUPAC name is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate.

Molecular Properties

Compound Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate
PubChem CID8681499
Molecular FormulaC17H26N2O2S2
Molecular Weight354.54 g/mol
Exact Mass354.14
IUPAC Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate
SMILESCCN(CC)C(=S)SCC(=O)NCCOc1ccc(C)cc1C
InChIInChI=1S/C17H26N2O2S2/c1-5-19(6-2)17(22)23-12-16(20)18-9-10-21-15-8-7-13(3)11-14(15)4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,18,20)
InChIKeyFNYTVUYEIZYZIU-UHFFFAOYSA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate (CID 8681499) is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate.
What is the SMILES notation for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The canonical SMILES for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate is CCN(CC)C(=S)SCC(=O)NCCOc1ccc(C)cc1C.
What is the InChIKey of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate?
The InChIKey is FNYTVUYEIZYZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S2/c1-5-19(6-2)17(22)23-12-16(20)18-9-10-21-15-8-7-13(3)11-14(15)4/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,18,20).
What are the key properties of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate?
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate has a molecular weight of 354.54 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] N,N-diethylcarbamodithioate is sourced from PubChem (CID 8681499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).