2-(propan-2-ylsulfonylamino)butanethioamide

C7H16N2O2S2 — CID 61122844

IUPAC2-(propan-2-ylsulfonylamino)butanethioamide
SMILESCCC(NS(=O)(=O)C(C)C)C(N)=S
InChIInChI=1S/C7H16N2O2S2/c1-4-6(7(8)12)9-13(10,11)5(2)3/h5-6,9H,4H2,1-3H3,(H2,8,12)
InChIKeyCEWPCQWOHXOUDA-UHFFFAOYSA-N
MW224.35 g/mol
LogP0.38
Rot. Bonds5

About 2-(propan-2-ylsulfonylamino)butanethioamide

2-(propan-2-ylsulfonylamino)butanethioamide (PubChem CID 61122844) has the molecular formula C7H16N2O2S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-(propan-2-ylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name2-(propan-2-ylsulfonylamino)butanethioamide
PubChem CID61122844
Molecular FormulaC7H16N2O2S2
Molecular Weight224.35 g/mol
Exact Mass224.07
IUPAC Name2-(propan-2-ylsulfonylamino)butanethioamide
SMILESCCC(NS(=O)(=O)C(C)C)C(N)=S
InChIInChI=1S/C7H16N2O2S2/c1-4-6(7(8)12)9-13(10,11)5(2)3/h5-6,9H,4H2,1-3H3,(H2,8,12)
InChIKeyCEWPCQWOHXOUDA-UHFFFAOYSA-N
XLogP0.38
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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-(propan-2-ylsulfonylamino)butanethioamide?
The IUPAC name of 2-(propan-2-ylsulfonylamino)butanethioamide (CID 61122844) is 2-(propan-2-ylsulfonylamino)butanethioamide.
What is the SMILES notation for 2-(propan-2-ylsulfonylamino)butanethioamide?
The canonical SMILES for 2-(propan-2-ylsulfonylamino)butanethioamide is CCC(NS(=O)(=O)C(C)C)C(N)=S.
What is the InChIKey of 2-(propan-2-ylsulfonylamino)butanethioamide?
The InChIKey is CEWPCQWOHXOUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2S2/c1-4-6(7(8)12)9-13(10,11)5(2)3/h5-6,9H,4H2,1-3H3,(H2,8,12).
What are the key properties of 2-(propan-2-ylsulfonylamino)butanethioamide?
2-(propan-2-ylsulfonylamino)butanethioamide has a molecular weight of 224.35 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propan-2-ylsulfonylamino)butanethioamide is sourced from PubChem (CID 61122844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).