N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide

C10H20N2O4S3 — CID 86068370

IUPACN-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide
SMILESO=C(NCCO)C(S)CSCC(S)C(=O)NCCO
InChIInChI=1S/C10H20N2O4S3/c13-3-1-11-9(15)7(17)5-19-6-8(18)10(16)12-2-4-14/h7-8,13-14,17-18H,1-6H2,(H,11,15)(H,12,16)
InChIKeyLARXPTASXIFIJQ-UHFFFAOYSA-N
MW328.48 g/mol
LogP-1.47
Rot. Bonds10

About N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide

N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide (PubChem CID 86068370) has the molecular formula C10H20N2O4S3 and a molecular weight of 328.48 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide
PubChem CID86068370
Molecular FormulaC10H20N2O4S3
Molecular Weight328.48 g/mol
Exact Mass328.06
IUPAC NameN-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide
SMILESO=C(NCCO)C(S)CSCC(S)C(=O)NCCO
InChIInChI=1S/C10H20N2O4S3/c13-3-1-11-9(15)7(17)5-19-6-8(18)10(16)12-2-4-14/h7-8,13-14,17-18H,1-6H2,(H,11,15)(H,12,16)
InChIKeyLARXPTASXIFIJQ-UHFFFAOYSA-N
XLogP-1.47
TPSA98.66 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 5-1.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide?
The IUPAC name of N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide (CID 86068370) is N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide.
What is the SMILES notation for N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide?
The canonical SMILES for N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide is O=C(NCCO)C(S)CSCC(S)C(=O)NCCO.
What is the InChIKey of N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide?
The InChIKey is LARXPTASXIFIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S3/c13-3-1-11-9(15)7(17)5-19-6-8(18)10(16)12-2-4-14/h7-8,13-14,17-18H,1-6H2,(H,11,15)(H,12,16).
What are the key properties of N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide?
N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide has a molecular weight of 328.48 g/mol, XLogP of -1.47, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-3-[3-(2-hydroxyethylamino)-3-oxo-2-sulfanylpropyl]sulfanyl-2-sulfanylpropanamide is sourced from PubChem (CID 86068370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).