3-(acetamidomethylsulfanyl)propanamide

C6H12N2O2S — CID 57428043

IUPAC3-(acetamidomethylsulfanyl)propanamide
SMILESCC(=O)NCSCCC(N)=O
InChIInChI=1S/C6H12N2O2S/c1-5(9)8-4-11-3-2-6(7)10/h2-4H2,1H3,(H2,7,10)(H,8,9)
InChIKeyWMMXQBXFVZOVTN-UHFFFAOYSA-N
MW176.24 g/mol
LogP-0.31
Rot. Bonds5

About 3-(acetamidomethylsulfanyl)propanamide

3-(acetamidomethylsulfanyl)propanamide (PubChem CID 57428043) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is 3-(acetamidomethylsulfanyl)propanamide.

Molecular Properties

Compound Name3-(acetamidomethylsulfanyl)propanamide
PubChem CID57428043
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Name3-(acetamidomethylsulfanyl)propanamide
SMILESCC(=O)NCSCCC(N)=O
InChIInChI=1S/C6H12N2O2S/c1-5(9)8-4-11-3-2-6(7)10/h2-4H2,1H3,(H2,7,10)(H,8,9)
InChIKeyWMMXQBXFVZOVTN-UHFFFAOYSA-N
XLogP-0.31
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(acetamidomethylsulfanyl)-2-aminopropanoic acid;hydrochloride
CID 21421850
CID 164792967
CID 164792967
2-[2-[3-(acetamidomethylsulfanyl)propanoylamino]propanoylamino]acetic acid
CID 145161231
(2S)-N-(2-acetamidoethylsulfanylmethyl)-2-aminopropanamide
CID 167237972
3-(2-amino-2-methylpropyl)sulfanylpropanamide
CID 66229715
3-octadecylsulfanylpropanamide
CID 21260142
13-acetamido-8-oxotridecanamide
CID 158027008
3-(methylaminodisulfanyl)propanamide
CID 138457429
(2S)-2-amino-3-(3-amino-3-oxopropyl)sulfanylpropanoic acid
CID 107772991
(3-amino-3-oxopropyl) thiohypofluorite;ethane
CID 142920454
3-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]propanamide
CID 176714971
5-(3-amino-3-oxopropyl)sulfanylpentanoic acid
CID 117097954

Frequently Asked Questions

What is the IUPAC name of 3-(acetamidomethylsulfanyl)propanamide?
The IUPAC name of 3-(acetamidomethylsulfanyl)propanamide (CID 57428043) is 3-(acetamidomethylsulfanyl)propanamide.
What is the SMILES notation for 3-(acetamidomethylsulfanyl)propanamide?
The canonical SMILES for 3-(acetamidomethylsulfanyl)propanamide is CC(=O)NCSCCC(N)=O.
What is the InChIKey of 3-(acetamidomethylsulfanyl)propanamide?
The InChIKey is WMMXQBXFVZOVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-5(9)8-4-11-3-2-6(7)10/h2-4H2,1H3,(H2,7,10)(H,8,9).
What are the key properties of 3-(acetamidomethylsulfanyl)propanamide?
3-(acetamidomethylsulfanyl)propanamide has a molecular weight of 176.24 g/mol, XLogP of -0.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(acetamidomethylsulfanyl)propanamide is sourced from PubChem (CID 57428043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).