3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide

C8H16N2O4S — CID 79681774

IUPAC3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSCC(O)CO
InChIInChI=1S/C8H16N2O4S/c1-9-8(14)10-7(13)2-3-15-5-6(12)4-11/h6,11-12H,2-5H2,1H3,(H2,9,10,13,14)
InChIKeyXHDQDBXYMOWIHZ-UHFFFAOYSA-N
MW236.29 g/mol
LogP-1.08
Rot. Bonds6

About 3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide

3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide (PubChem CID 79681774) has the molecular formula C8H16N2O4S and a molecular weight of 236.29 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide
PubChem CID79681774
Molecular FormulaC8H16N2O4S
Molecular Weight236.29 g/mol
Exact Mass236.08
IUPAC Name3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)CCSCC(O)CO
InChIInChI=1S/C8H16N2O4S/c1-9-8(14)10-7(13)2-3-15-5-6(12)4-11/h6,11-12H,2-5H2,1H3,(H2,9,10,13,14)
InChIKeyXHDQDBXYMOWIHZ-UHFFFAOYSA-N
XLogP-1.08
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 5-1.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide?
The IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide (CID 79681774) is 3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)CCSCC(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide?
The InChIKey is XHDQDBXYMOWIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O4S/c1-9-8(14)10-7(13)2-3-15-5-6(12)4-11/h6,11-12H,2-5H2,1H3,(H2,9,10,13,14).
What are the key properties of 3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide?
3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide has a molecular weight of 236.29 g/mol, XLogP of -1.08, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfanyl)-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 79681774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).