2-(4-sulfamoylpiperazin-1-yl)propanethioamide

C7H16N4O2S2 — CID 114959183

IUPAC2-(4-sulfamoylpiperazin-1-yl)propanethioamide
SMILESCC(C(N)=S)N1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C7H16N4O2S2/c1-6(7(8)14)10-2-4-11(5-3-10)15(9,12)13/h6H,2-5H2,1H3,(H2,8,14)(H2,9,12,13)
InChIKeyBOOBFJZEHLUDBT-UHFFFAOYSA-N
MW252.36 g/mol
LogP-1.52
Rot. Bonds3

About 2-(4-sulfamoylpiperazin-1-yl)propanethioamide

2-(4-sulfamoylpiperazin-1-yl)propanethioamide (PubChem CID 114959183) has the molecular formula C7H16N4O2S2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-(4-sulfamoylpiperazin-1-yl)propanethioamide.

Molecular Properties

Compound Name2-(4-sulfamoylpiperazin-1-yl)propanethioamide
PubChem CID114959183
Molecular FormulaC7H16N4O2S2
Molecular Weight252.36 g/mol
Exact Mass252.07
IUPAC Name2-(4-sulfamoylpiperazin-1-yl)propanethioamide
SMILESCC(C(N)=S)N1CCN(S(N)(=O)=O)CC1
InChIInChI=1S/C7H16N4O2S2/c1-6(7(8)14)10-2-4-11(5-3-10)15(9,12)13/h6H,2-5H2,1H3,(H2,8,14)(H2,9,12,13)
InChIKeyBOOBFJZEHLUDBT-UHFFFAOYSA-N
XLogP-1.52
TPSA92.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 5-1.52
H-Bond Donors ≤ 52
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 2-(4-sulfamoylpiperazin-1-yl)propanethioamide?
The IUPAC name of 2-(4-sulfamoylpiperazin-1-yl)propanethioamide (CID 114959183) is 2-(4-sulfamoylpiperazin-1-yl)propanethioamide.
What is the SMILES notation for 2-(4-sulfamoylpiperazin-1-yl)propanethioamide?
The canonical SMILES for 2-(4-sulfamoylpiperazin-1-yl)propanethioamide is CC(C(N)=S)N1CCN(S(N)(=O)=O)CC1.
What is the InChIKey of 2-(4-sulfamoylpiperazin-1-yl)propanethioamide?
The InChIKey is BOOBFJZEHLUDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N4O2S2/c1-6(7(8)14)10-2-4-11(5-3-10)15(9,12)13/h6H,2-5H2,1H3,(H2,8,14)(H2,9,12,13).
What are the key properties of 2-(4-sulfamoylpiperazin-1-yl)propanethioamide?
2-(4-sulfamoylpiperazin-1-yl)propanethioamide has a molecular weight of 252.36 g/mol, XLogP of -1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-sulfamoylpiperazin-1-yl)propanethioamide is sourced from PubChem (CID 114959183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).