2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide

C10H22N4O2S2 — CID 55203141

IUPAC2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C10H22N4O2S2/c1-4-9(10(11)17)13-5-7-14(8-6-13)18(15,16)12(2)3/h9H,4-8H2,1-3H3,(H2,11,17)
InChIKeyVWCNNQLEUSZGQO-UHFFFAOYSA-N
MW294.45 g/mol
LogP-0.52
Rot. Bonds5

About 2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide

2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide (PubChem CID 55203141) has the molecular formula C10H22N4O2S2 and a molecular weight of 294.45 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide
PubChem CID55203141
Molecular FormulaC10H22N4O2S2
Molecular Weight294.45 g/mol
Exact Mass294.12
IUPAC Name2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide
SMILESCCC(C(N)=S)N1CCN(S(=O)(=O)N(C)C)CC1
InChIInChI=1S/C10H22N4O2S2/c1-4-9(10(11)17)13-5-7-14(8-6-13)18(15,16)12(2)3/h9H,4-8H2,1-3H3,(H2,11,17)
InChIKeyVWCNNQLEUSZGQO-UHFFFAOYSA-N
XLogP-0.52
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.45
LogP ≤ 5-0.52
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 2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide?
The IUPAC name of 2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide (CID 55203141) is 2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide.
What is the SMILES notation for 2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide?
The canonical SMILES for 2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide is CCC(C(N)=S)N1CCN(S(=O)(=O)N(C)C)CC1.
What is the InChIKey of 2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide?
The InChIKey is VWCNNQLEUSZGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N4O2S2/c1-4-9(10(11)17)13-5-7-14(8-6-13)18(15,16)12(2)3/h9H,4-8H2,1-3H3,(H2,11,17).
What are the key properties of 2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide?
2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide has a molecular weight of 294.45 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoyl)piperazin-1-yl]butanethioamide is sourced from PubChem (CID 55203141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).