N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide

C9H18N2O4S2 — CID 23104493

IUPACN,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide
SMILESO=C(NCCO)C(S)CC(S)C(=O)NCCO
InChIInChI=1S/C9H18N2O4S2/c12-3-1-10-8(14)6(16)5-7(17)9(15)11-2-4-13/h6-7,12-13,16-17H,1-5H2,(H,10,14)(H,11,15)
InChIKeyUBIHIEPEYPNEAZ-UHFFFAOYSA-N
MW282.39 g/mol
LogP-1.81
Rot. Bonds8

About N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide

N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide (PubChem CID 23104493) has the molecular formula C9H18N2O4S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide.

Molecular Properties

Compound NameN,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide
PubChem CID23104493
Molecular FormulaC9H18N2O4S2
Molecular Weight282.39 g/mol
Exact Mass282.07
IUPAC NameN,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide
SMILESO=C(NCCO)C(S)CC(S)C(=O)NCCO
InChIInChI=1S/C9H18N2O4S2/c12-3-1-10-8(14)6(16)5-7(17)9(15)11-2-4-13/h6-7,12-13,16-17H,1-5H2,(H,10,14)(H,11,15)
InChIKeyUBIHIEPEYPNEAZ-UHFFFAOYSA-N
XLogP-1.81
TPSA98.66 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.39
LogP ≤ 5-1.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-diethyl-N,N'-bis(2-hydroxyethyl)pentanediamide
CID 89382357
2,2-dichloro-N-(2-hydroxyethyl)acetamide
CID 5228722
2-amino-N,N'-bis(2-hydroxyethyl)propanediamide
CID 173250932
2-hydroxy-N-(2-hydroxyethyl)-3-methylbutanamide
CID 130024184
2-hydroxy-N-(2-hydroxyethyl)butanamide
CID 86250603
N-(2-hydroxyethyl)-2-methyl-3-oxobutanamide
CID 20648240
(2S)-N-(2-hydroxyethyl)-2,3,3-trimethylbutanamide
CID 143641934
3-amino-N-(2-hydroxyethyl)-2-methylpropanamide
CID 54555473
N-(2-hydroxyethyl)-2-methylsulfonylpropanamide
CID 115582870
2-hydroxy-N-(2-hydroxyethyl)propanamide;phosphoric acid
CID 87238089
2-amino-N-(2-hydroxyethyl)-4-methoxybutanamide
CID 62472987
ethane;[1-(2-hydroxyethylamino)-1-oxopropan-2-yl] methanedithioate
CID 142207995

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide?
The IUPAC name of N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide (CID 23104493) is N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide.
What is the SMILES notation for N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide?
The canonical SMILES for N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide is O=C(NCCO)C(S)CC(S)C(=O)NCCO.
What is the InChIKey of N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide?
The InChIKey is UBIHIEPEYPNEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S2/c12-3-1-10-8(14)6(16)5-7(17)9(15)11-2-4-13/h6-7,12-13,16-17H,1-5H2,(H,10,14)(H,11,15).
What are the key properties of N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide?
N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide has a molecular weight of 282.39 g/mol, XLogP of -1.81, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-hydroxyethyl)-2,4-bis(sulfanyl)pentanediamide is sourced from PubChem (CID 23104493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).