3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide

C11H22N2O3S2 — CID 55031250

IUPAC3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H22N2O3S2/c1-3-13(8-9(2)11(12)17)18(14,15)10-4-6-16-7-5-10/h9-10H,3-8H2,1-2H3,(H2,12,17)
InChIKeyOCRKSXHJCWJGHF-UHFFFAOYSA-N
MW294.44 g/mol
LogP0.74
Rot. Bonds6

About 3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide

3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide (PubChem CID 55031250) has the molecular formula C11H22N2O3S2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide
PubChem CID55031250
Molecular FormulaC11H22N2O3S2
Molecular Weight294.44 g/mol
Exact Mass294.11
IUPAC Name3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide
SMILESCCN(CC(C)C(N)=S)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H22N2O3S2/c1-3-13(8-9(2)11(12)17)18(14,15)10-4-6-16-7-5-10/h9-10H,3-8H2,1-2H3,(H2,12,17)
InChIKeyOCRKSXHJCWJGHF-UHFFFAOYSA-N
XLogP0.74
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[Cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide
CID 55031295
2-Methyl-3-[methyl(oxolan-2-ylmethylsulfonyl)amino]propanethioamide
CID 55173353
3-[2-Ethoxyethylsulfonyl(2-methylpropyl)amino]propanethioamide
CID 55174110
3-[Methyl(oxan-4-ylsulfonyl)amino]butanethioamide
CID 55174146
3-[Ethyl(2-methoxyethylsulfonyl)amino]-2-methylpropanethioamide
CID 61609035
3-[Ethyl(2-methoxyethylsulfonyl)amino]propanethioamide
CID 61609036
3-[2-Methoxyethylsulfonyl(methyl)amino]-2-methylpropanethioamide
CID 61609037
3-[2-Methoxyethylsulfonyl(2-methylpropyl)amino]propanethioamide
CID 61665086
N-[3-(ethylamino)propyl]oxane-4-sulfonamide
CID 62047550
N-(3-aminopropyl)-N-methyloxane-4-sulfonamide
CID 62047873
3-[Ethyl(oxan-4-ylsulfonyl)amino]propanethioamide
CID 62048081
2-Methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide
CID 62048082

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide?
The IUPAC name of 3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide (CID 55031250) is 3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide?
The canonical SMILES for 3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide is CCN(CC(C)C(N)=S)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide?
The InChIKey is OCRKSXHJCWJGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S2/c1-3-13(8-9(2)11(12)17)18(14,15)10-4-6-16-7-5-10/h9-10H,3-8H2,1-2H3,(H2,12,17).
What are the key properties of 3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide?
3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide has a molecular weight of 294.44 g/mol, XLogP of 0.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl(oxan-4-ylsulfonyl)amino]-2-methylpropanethioamide is sourced from PubChem (CID 55031250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).