2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide

C9H19N3O3S2 — CID 79072297

IUPAC2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide
SMILESCC(C(N)=S)S(=O)(=O)NCC1CN(C)CCO1
InChIInChI=1S/C9H19N3O3S2/c1-7(9(10)16)17(13,14)11-5-8-6-12(2)3-4-15-8/h7-8,11H,3-6H2,1-2H3,(H2,10,16)
InChIKeyZBOXDJDBRLHRQS-UHFFFAOYSA-N
MW281.40 g/mol
LogP-1.09
Rot. Bonds5

About 2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide

2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide (PubChem CID 79072297) has the molecular formula C9H19N3O3S2 and a molecular weight of 281.40 g/mol. Its IUPAC name is 2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide.

Molecular Properties

Compound Name2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide
PubChem CID79072297
Molecular FormulaC9H19N3O3S2
Molecular Weight281.40 g/mol
Exact Mass281.09
IUPAC Name2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide
SMILESCC(C(N)=S)S(=O)(=O)NCC1CN(C)CCO1
InChIInChI=1S/C9H19N3O3S2/c1-7(9(10)16)17(13,14)11-5-8-6-12(2)3-4-15-8/h7-8,11H,3-6H2,1-2H3,(H2,10,16)
InChIKeyZBOXDJDBRLHRQS-UHFFFAOYSA-N
XLogP-1.09
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 5-1.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide?
The IUPAC name of 2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide (CID 79072297) is 2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide.
What is the SMILES notation for 2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide?
The canonical SMILES for 2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide is CC(C(N)=S)S(=O)(=O)NCC1CN(C)CCO1.
What is the InChIKey of 2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide?
The InChIKey is ZBOXDJDBRLHRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S2/c1-7(9(10)16)17(13,14)11-5-8-6-12(2)3-4-15-8/h7-8,11H,3-6H2,1-2H3,(H2,10,16).
What are the key properties of 2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide?
2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide has a molecular weight of 281.40 g/mol, XLogP of -1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylmorpholin-2-yl)methylsulfamoyl]propanethioamide is sourced from PubChem (CID 79072297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).