N'-(2-sulfanylethyl)butanediamide

C6H12N2O2S — CID 15293890

IUPACN'-(2-sulfanylethyl)butanediamide
SMILESNC(=O)CCC(=O)NCCS
InChIInChI=1S/C6H12N2O2S/c7-5(9)1-2-6(10)8-3-4-11/h11H,1-4H2,(H2,7,9)(H,8,10)
InChIKeyHZYBFOQQZGZKMF-UHFFFAOYSA-N
MW176.24 g/mol
LogP-0.70
Rot. Bonds5

About N'-(2-sulfanylethyl)butanediamide

N'-(2-sulfanylethyl)butanediamide (PubChem CID 15293890) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is N'-(2-sulfanylethyl)butanediamide.

Molecular Properties

Compound NameN'-(2-sulfanylethyl)butanediamide
PubChem CID15293890
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC NameN'-(2-sulfanylethyl)butanediamide
SMILESNC(=O)CCC(=O)NCCS
InChIInChI=1S/C6H12N2O2S/c7-5(9)1-2-6(10)8-3-4-11/h11H,1-4H2,(H2,7,9)(H,8,10)
InChIKeyHZYBFOQQZGZKMF-UHFFFAOYSA-N
XLogP-0.70
TPSA72.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hydroxypropanoylamino)propanamide
CID 149237763
N'-butylbutanediamide
CID 12550556
2-[(4-amino-4-oxobutanoyl)amino]ethanesulfinic acid
CID 147502050
N'-dodecylbutanediamide
CID 19973702
N'-icosylbutanediamide
CID 175408923
disodium;hydride;N'-octadecylbutanediamide
CID 175169535
4-sulfanyl-N-[2-(4-sulfanylbutanoylamino)ethyl]butanamide
CID 11817935
N-(2-sulfanylethyl)octanamide
CID 521749
N-[2-[(2-aminoacetyl)amino]ethyl]-3-sulfanylpropanamide
CID 140976881
N-(2-hydroxyethyl)-N'-(2-sulfanylethyl)propanediamide
CID 19607288
N'-(3-propoxypropyl)butanediamide
CID 153375512
2-aminoethanethiol;4-methyl-N-(2-sulfanylethyl)pentanamide;propan-1-amine
CID 168896262

Frequently Asked Questions

What is the IUPAC name of N'-(2-sulfanylethyl)butanediamide?
The IUPAC name of N'-(2-sulfanylethyl)butanediamide (CID 15293890) is N'-(2-sulfanylethyl)butanediamide.
What is the SMILES notation for N'-(2-sulfanylethyl)butanediamide?
The canonical SMILES for N'-(2-sulfanylethyl)butanediamide is NC(=O)CCC(=O)NCCS.
What is the InChIKey of N'-(2-sulfanylethyl)butanediamide?
The InChIKey is HZYBFOQQZGZKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c7-5(9)1-2-6(10)8-3-4-11/h11H,1-4H2,(H2,7,9)(H,8,10).
What are the key properties of N'-(2-sulfanylethyl)butanediamide?
N'-(2-sulfanylethyl)butanediamide has a molecular weight of 176.24 g/mol, XLogP of -0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-sulfanylethyl)butanediamide is sourced from PubChem (CID 15293890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).