2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide

C10H20N2O3S2 — CID 83028392

IUPAC2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide
SMILESCC(C(N)=S)S(=O)(=O)NC1CCOC(C)(C)C1
InChIInChI=1S/C10H20N2O3S2/c1-7(9(11)16)17(13,14)12-8-4-5-15-10(2,3)6-8/h7-8,12H,4-6H2,1-3H3,(H2,11,16)
InChIKeyBAPHQRGOVWGIDG-UHFFFAOYSA-N
MW280.41 g/mol
LogP0.54
Rot. Bonds4

About 2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide

2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide (PubChem CID 83028392) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide.

Molecular Properties

Compound Name2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide
PubChem CID83028392
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC Name2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide
SMILESCC(C(N)=S)S(=O)(=O)NC1CCOC(C)(C)C1
InChIInChI=1S/C10H20N2O3S2/c1-7(9(11)16)17(13,14)12-8-4-5-15-10(2,3)6-8/h7-8,12H,4-6H2,1-3H3,(H2,11,16)
InChIKeyBAPHQRGOVWGIDG-UHFFFAOYSA-N
XLogP0.54
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide?
The IUPAC name of 2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide (CID 83028392) is 2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide.
What is the SMILES notation for 2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide?
The canonical SMILES for 2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide is CC(C(N)=S)S(=O)(=O)NC1CCOC(C)(C)C1.
What is the InChIKey of 2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide?
The InChIKey is BAPHQRGOVWGIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c1-7(9(11)16)17(13,14)12-8-4-5-15-10(2,3)6-8/h7-8,12H,4-6H2,1-3H3,(H2,11,16).
What are the key properties of 2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide?
2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide has a molecular weight of 280.41 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dimethyloxan-4-yl)sulfamoyl]propanethioamide is sourced from PubChem (CID 83028392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).