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

C12H24N2O3S2 — CID 62048265

IUPAC3-[2-methylpropyl(oxan-4-ylsulfonyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H24N2O3S2/c1-10(2)9-14(6-3-12(13)18)19(15,16)11-4-7-17-8-5-11/h10-11H,3-9H2,1-2H3,(H2,13,18)
InChIKeyMOBFLYARFBLWNF-UHFFFAOYSA-N
MW308.47 g/mol
LogP1.13
Rot. Bonds7

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

3-[2-methylpropyl(oxan-4-ylsulfonyl)amino]propanethioamide (PubChem CID 62048265) has the molecular formula C12H24N2O3S2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 3-[2-methylpropyl(oxan-4-ylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[2-methylpropyl(oxan-4-ylsulfonyl)amino]propanethioamide
PubChem CID62048265
Molecular FormulaC12H24N2O3S2
Molecular Weight308.47 g/mol
Exact Mass308.12
IUPAC Name3-[2-methylpropyl(oxan-4-ylsulfonyl)amino]propanethioamide
SMILESCC(C)CN(CCC(N)=S)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C12H24N2O3S2/c1-10(2)9-14(6-3-12(13)18)19(15,16)11-4-7-17-8-5-11/h10-11H,3-9H2,1-2H3,(H2,13,18)
InChIKeyMOBFLYARFBLWNF-UHFFFAOYSA-N
XLogP1.13
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.13
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 3-[2-methylpropyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The IUPAC name of 3-[2-methylpropyl(oxan-4-ylsulfonyl)amino]propanethioamide (CID 62048265) is 3-[2-methylpropyl(oxan-4-ylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 3-[2-methylpropyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The canonical SMILES for 3-[2-methylpropyl(oxan-4-ylsulfonyl)amino]propanethioamide is CC(C)CN(CCC(N)=S)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 3-[2-methylpropyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The InChIKey is MOBFLYARFBLWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S2/c1-10(2)9-14(6-3-12(13)18)19(15,16)11-4-7-17-8-5-11/h10-11H,3-9H2,1-2H3,(H2,13,18).
What are the key properties of 3-[2-methylpropyl(oxan-4-ylsulfonyl)amino]propanethioamide?
3-[2-methylpropyl(oxan-4-ylsulfonyl)amino]propanethioamide has a molecular weight of 308.47 g/mol, XLogP of 1.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methylpropyl(oxan-4-ylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 62048265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).