2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide

C10H20N2O3S2 — CID 62048082

IUPAC2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide
SMILESCC(CN(C)S(=O)(=O)C1CCOCC1)C(N)=S
InChIInChI=1S/C10H20N2O3S2/c1-8(10(11)16)7-12(2)17(13,14)9-3-5-15-6-4-9/h8-9H,3-7H2,1-2H3,(H2,11,16)
InChIKeyVHCRNUFQUDQKKZ-UHFFFAOYSA-N
MW280.41 g/mol
LogP0.35
Rot. Bonds5

About 2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide

2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide (PubChem CID 62048082) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide
PubChem CID62048082
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC Name2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide
SMILESCC(CN(C)S(=O)(=O)C1CCOCC1)C(N)=S
InChIInChI=1S/C10H20N2O3S2/c1-8(10(11)16)7-12(2)17(13,14)9-3-5-15-6-4-9/h8-9H,3-7H2,1-2H3,(H2,11,16)
InChIKeyVHCRNUFQUDQKKZ-UHFFFAOYSA-N
XLogP0.35
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.35
H-Bond Donors ≤ 51
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-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The IUPAC name of 2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide (CID 62048082) is 2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The canonical SMILES for 2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide is CC(CN(C)S(=O)(=O)C1CCOCC1)C(N)=S.
What is the InChIKey of 2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The InChIKey is VHCRNUFQUDQKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c1-8(10(11)16)7-12(2)17(13,14)9-3-5-15-6-4-9/h8-9H,3-7H2,1-2H3,(H2,11,16).
What are the key properties of 2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide?
2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide has a molecular weight of 280.41 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(oxan-4-ylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 62048082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).