2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide

C22H28N2O2S2 — CID 20548933

IUPAC2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide
SMILESCc1cccc(OCC(=S)NCCNC(=S)COc2cccc(C)c2C)c1C
InChIInChI=1S/C22H28N2O2S2/c1-15-7-5-9-19(17(15)3)25-13-21(27)23-11-12-24-22(28)14-26-20-10-6-8-16(2)18(20)4/h5-10H,11-14H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyDVFGSRSCDBBLQM-UHFFFAOYSA-N
MW416.61 g/mol
LogP4.21
Rot. Bonds9

About 2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide

2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide (PubChem CID 20548933) has the molecular formula C22H28N2O2S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide
PubChem CID20548933
Molecular FormulaC22H28N2O2S2
Molecular Weight416.61 g/mol
Exact Mass416.16
IUPAC Name2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide
SMILESCc1cccc(OCC(=S)NCCNC(=S)COc2cccc(C)c2C)c1C
InChIInChI=1S/C22H28N2O2S2/c1-15-7-5-9-19(17(15)3)25-13-21(27)23-11-12-24-22(28)14-26-20-10-6-8-16(2)18(20)4/h5-10H,11-14H2,1-4H3,(H,23,27)(H,24,28)
InChIKeyDVFGSRSCDBBLQM-UHFFFAOYSA-N
XLogP4.21
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.21
H-Bond Donors ≤ 52
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-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide (CID 20548933) is 2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide is Cc1cccc(OCC(=S)NCCNC(=S)COc2cccc(C)c2C)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide?
The InChIKey is DVFGSRSCDBBLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2S2/c1-15-7-5-9-19(17(15)3)25-13-21(27)23-11-12-24-22(28)14-26-20-10-6-8-16(2)18(20)4/h5-10H,11-14H2,1-4H3,(H,23,27)(H,24,28).
What are the key properties of 2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide?
2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide has a molecular weight of 416.61 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N-[2-[[2-(2,3-dimethylphenoxy)ethanethioyl]amino]ethyl]ethanethioamide is sourced from PubChem (CID 20548933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).