2-(propylsulfonylamino)butanethioamide

C7H16N2O2S2 — CID 61123246

IUPAC2-(propylsulfonylamino)butanethioamide
SMILESCCCS(=O)(=O)NC(CC)C(N)=S
InChIInChI=1S/C7H16N2O2S2/c1-3-5-13(10,11)9-6(4-2)7(8)12/h6,9H,3-5H2,1-2H3,(H2,8,12)
InChIKeyCABRRJAVWDPRHF-UHFFFAOYSA-N
MW224.35 g/mol
LogP0.38
Rot. Bonds6

About 2-(propylsulfonylamino)butanethioamide

2-(propylsulfonylamino)butanethioamide (PubChem CID 61123246) has the molecular formula C7H16N2O2S2 and a molecular weight of 224.35 g/mol. Its IUPAC name is 2-(propylsulfonylamino)butanethioamide.

Molecular Properties

Compound Name2-(propylsulfonylamino)butanethioamide
PubChem CID61123246
Molecular FormulaC7H16N2O2S2
Molecular Weight224.35 g/mol
Exact Mass224.07
IUPAC Name2-(propylsulfonylamino)butanethioamide
SMILESCCCS(=O)(=O)NC(CC)C(N)=S
InChIInChI=1S/C7H16N2O2S2/c1-3-5-13(10,11)9-6(4-2)7(8)12/h6,9H,3-5H2,1-2H3,(H2,8,12)
InChIKeyCABRRJAVWDPRHF-UHFFFAOYSA-N
XLogP0.38
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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'}

Analyze 2-(propylsulfonylamino)butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(propylsulfonylamino)butanethioamide?
The IUPAC name of 2-(propylsulfonylamino)butanethioamide (CID 61123246) is 2-(propylsulfonylamino)butanethioamide.
What is the SMILES notation for 2-(propylsulfonylamino)butanethioamide?
The canonical SMILES for 2-(propylsulfonylamino)butanethioamide is CCCS(=O)(=O)NC(CC)C(N)=S.
What is the InChIKey of 2-(propylsulfonylamino)butanethioamide?
The InChIKey is CABRRJAVWDPRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O2S2/c1-3-5-13(10,11)9-6(4-2)7(8)12/h6,9H,3-5H2,1-2H3,(H2,8,12).
What are the key properties of 2-(propylsulfonylamino)butanethioamide?
2-(propylsulfonylamino)butanethioamide has a molecular weight of 224.35 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylsulfonylamino)butanethioamide is sourced from PubChem (CID 61123246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).