3-[ethyl(oxan-4-ylsulfonyl)amino]propanethioamide

C10H20N2O3S2 — CID 62048081

IUPAC3-[ethyl(oxan-4-ylsulfonyl)amino]propanethioamide
SMILESCCN(CCC(N)=S)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C10H20N2O3S2/c1-2-12(6-3-10(11)16)17(13,14)9-4-7-15-8-5-9/h9H,2-8H2,1H3,(H2,11,16)
InChIKeySQLULSMACLQLLM-UHFFFAOYSA-N
MW280.41 g/mol
LogP0.49
Rot. Bonds6

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

3-[ethyl(oxan-4-ylsulfonyl)amino]propanethioamide (PubChem CID 62048081) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 3-[ethyl(oxan-4-ylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[ethyl(oxan-4-ylsulfonyl)amino]propanethioamide
PubChem CID62048081
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC Name3-[ethyl(oxan-4-ylsulfonyl)amino]propanethioamide
SMILESCCN(CCC(N)=S)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C10H20N2O3S2/c1-2-12(6-3-10(11)16)17(13,14)9-4-7-15-8-5-9/h9H,2-8H2,1H3,(H2,11,16)
InChIKeySQLULSMACLQLLM-UHFFFAOYSA-N
XLogP0.49
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.49
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-[ethyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The IUPAC name of 3-[ethyl(oxan-4-ylsulfonyl)amino]propanethioamide (CID 62048081) is 3-[ethyl(oxan-4-ylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 3-[ethyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The canonical SMILES for 3-[ethyl(oxan-4-ylsulfonyl)amino]propanethioamide is CCN(CCC(N)=S)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 3-[ethyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The InChIKey is SQLULSMACLQLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c1-2-12(6-3-10(11)16)17(13,14)9-4-7-15-8-5-9/h9H,2-8H2,1H3,(H2,11,16).
What are the key properties of 3-[ethyl(oxan-4-ylsulfonyl)amino]propanethioamide?
3-[ethyl(oxan-4-ylsulfonyl)amino]propanethioamide has a molecular weight of 280.41 g/mol, XLogP of 0.49, 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]propanethioamide is sourced from PubChem (CID 62048081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).