2-(tert-butylsulfonylamino)propanethioamide

C7H16N2O2S2 — CID 63689352

IUPAC2-(tert-butylsulfonylamino)propanethioamide
SMILESCC(NS(=O)(=O)C(C)(C)C)C(N)=S
InChIInChI=1S/C7H16N2O2S2/c1-5(6(8)12)9-13(10,11)7(2,3)4/h5,9H,1-4H3,(H2,8,12)
InChIKeyJUKPFOXUFUKILF-UHFFFAOYSA-N
MW224.35 g/mol
LogP0.38
Rot. Bonds3

About 2-(tert-butylsulfonylamino)propanethioamide

2-(tert-butylsulfonylamino)propanethioamide (PubChem CID 63689352) has the molecular formula C7H16N2O2S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-(tert-butylsulfonylamino)propanethioamide.

Molecular Properties

Compound Name2-(tert-butylsulfonylamino)propanethioamide
PubChem CID63689352
Molecular FormulaC7H16N2O2S2
Molecular Weight224.35 g/mol
Exact Mass224.07
IUPAC Name2-(tert-butylsulfonylamino)propanethioamide
SMILESCC(NS(=O)(=O)C(C)(C)C)C(N)=S
InChIInChI=1S/C7H16N2O2S2/c1-5(6(8)12)9-13(10,11)7(2,3)4/h5,9H,1-4H3,(H2,8,12)
InChIKeyJUKPFOXUFUKILF-UHFFFAOYSA-N
XLogP0.38
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(tert-butylsulfonylamino)propanethioamide?
The IUPAC name of 2-(tert-butylsulfonylamino)propanethioamide (CID 63689352) is 2-(tert-butylsulfonylamino)propanethioamide.
What is the SMILES notation for 2-(tert-butylsulfonylamino)propanethioamide?
The canonical SMILES for 2-(tert-butylsulfonylamino)propanethioamide is CC(NS(=O)(=O)C(C)(C)C)C(N)=S.
What is the InChIKey of 2-(tert-butylsulfonylamino)propanethioamide?
The InChIKey is JUKPFOXUFUKILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2S2/c1-5(6(8)12)9-13(10,11)7(2,3)4/h5,9H,1-4H3,(H2,8,12).
What are the key properties of 2-(tert-butylsulfonylamino)propanethioamide?
2-(tert-butylsulfonylamino)propanethioamide has a molecular weight of 224.35 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylsulfonylamino)propanethioamide is sourced from PubChem (CID 63689352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).