2-[bis(2-hydroxyethyl)amino]ethanethioamide

C6H14N2O2S — CID 61235976

IUPAC2-[bis(2-hydroxyethyl)amino]ethanethioamide
SMILESNC(=S)CN(CCO)CCO
InChIInChI=1S/C6H14N2O2S/c7-6(11)5-8(1-3-9)2-4-10/h9-10H,1-5H2,(H2,7,11)
InChIKeyNTGQCVRKHFIDJA-UHFFFAOYSA-N
MW178.26 g/mol
LogP-1.44
Rot. Bonds6

About 2-[bis(2-hydroxyethyl)amino]ethanethioamide

2-[bis(2-hydroxyethyl)amino]ethanethioamide (PubChem CID 61235976) has the molecular formula C6H14N2O2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]ethanethioamide.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]ethanethioamide
PubChem CID61235976
Molecular FormulaC6H14N2O2S
Molecular Weight178.26 g/mol
Exact Mass178.08
IUPAC Name2-[bis(2-hydroxyethyl)amino]ethanethioamide
SMILESNC(=S)CN(CCO)CCO
InChIInChI=1S/C6H14N2O2S/c7-6(11)5-8(1-3-9)2-4-10/h9-10H,1-5H2,(H2,7,11)
InChIKeyNTGQCVRKHFIDJA-UHFFFAOYSA-N
XLogP-1.44
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 5-1.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-hydroxyethyl(propyl)amino]ethanethioamide
CID 61424622
2-[bis(2-hydroxyethyl)amino]acetamide;dihydrochloride
CID 18671967
2-[bis(2-hydroxyethyl)amino]ethanimidamide
CID 61236367
2-[2-hydroxyethyl(3-hydroxypropyl)amino]acetamide
CID 90229971
2-[bis(2-hydroxyethyl)amino]ethanol;silane
CID 173402011
2-[bis(2-hydroxyethyl)amino]ethanol;iron(3+)
CID 22634755
2-[bis(2-hydroxyethyl)amino]ethanol;cobalt
CID 161104033
copper 2-[bis(2-hydroxyethyl)amino]ethanol
CID 18952570
2-[bis(2-hydroxyethyl)amino]ethanol;nickel(2+)
CID 159992570
2-[aminomethyl(2-hydroxyethyl)amino]ethanol
CID 18542021
2-[4-methylpentyl(propyl)amino]ethanethioamide
CID 83156045
2-[bis(2-hydroxyethyl)amino]ethanol;copper;hydrate
CID 88718210

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanethioamide?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]ethanethioamide (CID 61235976) is 2-[bis(2-hydroxyethyl)amino]ethanethioamide.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]ethanethioamide?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]ethanethioamide is NC(=S)CN(CCO)CCO.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]ethanethioamide?
The InChIKey is NTGQCVRKHFIDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2S/c7-6(11)5-8(1-3-9)2-4-10/h9-10H,1-5H2,(H2,7,11).
What are the key properties of 2-[bis(2-hydroxyethyl)amino]ethanethioamide?
2-[bis(2-hydroxyethyl)amino]ethanethioamide has a molecular weight of 178.26 g/mol, XLogP of -1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]ethanethioamide is sourced from PubChem (CID 61235976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).