2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate

C10H20N2O2S4 — CID 168679312

IUPAC2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate
SMILESCCOCCNC(=S)SSC(=S)NCCOCC
InChIInChI=1S/C10H20N2O2S4/c1-3-13-7-5-11-9(15)17-18-10(16)12-6-8-14-4-2/h3-8H2,1-2H3,(H,11,15)(H,12,16)
InChIKeyNXFYFFIDBWXEIW-UHFFFAOYSA-N
MW328.55 g/mol
LogP2.19
Rot. Bonds8

About 2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate

2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate (PubChem CID 168679312) has the molecular formula C10H20N2O2S4 and a molecular weight of 328.55 g/mol. Its IUPAC name is 2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate.

Molecular Properties

Compound Name2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate
PubChem CID168679312
Molecular FormulaC10H20N2O2S4
Molecular Weight328.55 g/mol
Exact Mass328.04
IUPAC Name2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate
SMILESCCOCCNC(=S)SSC(=S)NCCOCC
InChIInChI=1S/C10H20N2O2S4/c1-3-13-7-5-11-9(15)17-18-10(16)12-6-8-14-4-2/h3-8H2,1-2H3,(H,11,15)(H,12,16)
InChIKeyNXFYFFIDBWXEIW-UHFFFAOYSA-N
XLogP2.19
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.55
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate?
The IUPAC name of 2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate (CID 168679312) is 2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate.
What is the SMILES notation for 2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate?
The canonical SMILES for 2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate is CCOCCNC(=S)SSC(=S)NCCOCC.
What is the InChIKey of 2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate?
The InChIKey is NXFYFFIDBWXEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2S4/c1-3-13-7-5-11-9(15)17-18-10(16)12-6-8-14-4-2/h3-8H2,1-2H3,(H,11,15)(H,12,16).
What are the key properties of 2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate?
2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate has a molecular weight of 328.55 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethylcarbamothioylsulfanyl N-(2-ethoxyethyl)carbamodithioate is sourced from PubChem (CID 168679312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).