N',N'-bis(2-hydroxyethyl)ethanedithioamide

C6H12N2O2S2 — CID 54534288

IUPACN',N'-bis(2-hydroxyethyl)ethanedithioamide
SMILESNC(=S)C(=S)N(CCO)CCO
InChIInChI=1S/C6H12N2O2S2/c7-5(11)6(12)8(1-3-9)2-4-10/h9-10H,1-4H2,(H2,7,11)
InChIKeyYYRUZGLFURHBHR-UHFFFAOYSA-N
MW208.31 g/mol
LogP-1.11
Rot. Bonds4

About N',N'-bis(2-hydroxyethyl)ethanedithioamide

N',N'-bis(2-hydroxyethyl)ethanedithioamide (PubChem CID 54534288) has the molecular formula C6H12N2O2S2 and a molecular weight of 208.31 g/mol. Its IUPAC name is N',N'-bis(2-hydroxyethyl)ethanedithioamide.

Molecular Properties

Compound NameN',N'-bis(2-hydroxyethyl)ethanedithioamide
PubChem CID54534288
Molecular FormulaC6H12N2O2S2
Molecular Weight208.31 g/mol
Exact Mass208.03
IUPAC NameN',N'-bis(2-hydroxyethyl)ethanedithioamide
SMILESNC(=S)C(=S)N(CCO)CCO
InChIInChI=1S/C6H12N2O2S2/c7-5(11)6(12)8(1-3-9)2-4-10/h9-10H,1-4H2,(H2,7,11)
InChIKeyYYRUZGLFURHBHR-UHFFFAOYSA-N
XLogP-1.11
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.31
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-bis(2-hydroxyethyl)ethanedithioamide?
The IUPAC name of N',N'-bis(2-hydroxyethyl)ethanedithioamide (CID 54534288) is N',N'-bis(2-hydroxyethyl)ethanedithioamide.
What is the SMILES notation for N',N'-bis(2-hydroxyethyl)ethanedithioamide?
The canonical SMILES for N',N'-bis(2-hydroxyethyl)ethanedithioamide is NC(=S)C(=S)N(CCO)CCO.
What is the InChIKey of N',N'-bis(2-hydroxyethyl)ethanedithioamide?
The InChIKey is YYRUZGLFURHBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S2/c7-5(11)6(12)8(1-3-9)2-4-10/h9-10H,1-4H2,(H2,7,11).
What are the key properties of N',N'-bis(2-hydroxyethyl)ethanedithioamide?
N',N'-bis(2-hydroxyethyl)ethanedithioamide has a molecular weight of 208.31 g/mol, XLogP of -1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(2-hydroxyethyl)ethanedithioamide is sourced from PubChem (CID 54534288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).