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

C11H20N2O3S2 — CID 55031295

IUPAC3-[cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide
SMILESNC(=S)CCN(C1CC1)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H20N2O3S2/c12-11(17)3-6-13(9-1-2-9)18(14,15)10-4-7-16-8-5-10/h9-10H,1-8H2,(H2,12,17)
InChIKeyDYGNVEIXFVAUKD-UHFFFAOYSA-N
MW292.43 g/mol
LogP0.64
Rot. Bonds6

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

3-[cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide (PubChem CID 55031295) has the molecular formula C11H20N2O3S2 and a molecular weight of 292.43 g/mol. Its IUPAC name is 3-[cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide
PubChem CID55031295
Molecular FormulaC11H20N2O3S2
Molecular Weight292.43 g/mol
Exact Mass292.09
IUPAC Name3-[cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide
SMILESNC(=S)CCN(C1CC1)S(=O)(=O)C1CCOCC1
InChIInChI=1S/C11H20N2O3S2/c12-11(17)3-6-13(9-1-2-9)18(14,15)10-4-7-16-8-5-10/h9-10H,1-8H2,(H2,12,17)
InChIKeyDYGNVEIXFVAUKD-UHFFFAOYSA-N
XLogP0.64
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.43
LogP ≤ 50.64
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-[cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide (CID 55031295) is 3-[cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide is NC(=S)CCN(C1CC1)S(=O)(=O)C1CCOCC1.
What is the InChIKey of 3-[cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide?
The InChIKey is DYGNVEIXFVAUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S2/c12-11(17)3-6-13(9-1-2-9)18(14,15)10-4-7-16-8-5-10/h9-10H,1-8H2,(H2,12,17).
What are the key properties of 3-[cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide?
3-[cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide has a molecular weight of 292.43 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(oxan-4-ylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 55031295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).