2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate

C6H12N2O2S4 — CID 3000620

IUPAC2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate
SMILESOCCNC(=S)SSC(=S)NCCO
InChIInChI=1S/C6H12N2O2S4/c9-3-1-7-5(11)13-14-6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)
InChIKeyOSMQUMZJDRKUIJ-UHFFFAOYSA-N
MW272.44 g/mol
LogP0.10
Rot. Bonds4

About 2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate

2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate (PubChem CID 3000620) has the molecular formula C6H12N2O2S4 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate.

Molecular Properties

Compound Name2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate
PubChem CID3000620
Molecular FormulaC6H12N2O2S4
Molecular Weight272.44 g/mol
Exact Mass271.98
IUPAC Name2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate
SMILESOCCNC(=S)SSC(=S)NCCO
InChIInChI=1S/C6H12N2O2S4/c9-3-1-7-5(11)13-14-6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12)
InChIKeyOSMQUMZJDRKUIJ-UHFFFAOYSA-N
XLogP0.10
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate?
The IUPAC name of 2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate (CID 3000620) is 2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate.
What is the SMILES notation for 2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate?
The canonical SMILES for 2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate is OCCNC(=S)SSC(=S)NCCO.
What is the InChIKey of 2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate?
The InChIKey is OSMQUMZJDRKUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S4/c9-3-1-7-5(11)13-14-6(12)8-2-4-10/h9-10H,1-4H2,(H,7,11)(H,8,12).
What are the key properties of 2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate?
2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate has a molecular weight of 272.44 g/mol, XLogP of 0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethylcarbamothioylsulfanyl N-(2-hydroxyethyl)carbamodithioate is sourced from PubChem (CID 3000620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).