piperazine-1-carbothioamide

C5H11N3S — CID 4739638

IUPACpiperazine-1-carbothioamide
SMILESNC(=S)N1CCNCC1
InChIInChI=1S/C5H11N3S/c6-5(9)8-3-1-7-2-4-8/h7H,1-4H2,(H2,6,9)
InChIKeyPVIJLUXKGBJNNI-UHFFFAOYSA-N
MW145.23 g/mol
LogP-0.86
Rot. Bonds

About piperazine-1-carbothioamide

piperazine-1-carbothioamide (PubChem CID 4739638) has the molecular formula C5H11N3S and a molecular weight of 145.23 g/mol. Its IUPAC name is piperazine-1-carbothioamide.

Molecular Properties

Compound Namepiperazine-1-carbothioamide
PubChem CID4739638
Molecular FormulaC5H11N3S
Molecular Weight145.23 g/mol
Exact Mass145.07
IUPAC Namepiperazine-1-carbothioamide
SMILESNC(=S)N1CCNCC1
InChIInChI=1S/C5H11N3S/c6-5(9)8-3-1-7-2-4-8/h7H,1-4H2,(H2,6,9)
InChIKeyPVIJLUXKGBJNNI-UHFFFAOYSA-N
XLogP-0.86
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 piperazine-1-carbothioamide?
The IUPAC name of piperazine-1-carbothioamide (CID 4739638) is piperazine-1-carbothioamide.
What is the SMILES notation for piperazine-1-carbothioamide?
The canonical SMILES for piperazine-1-carbothioamide is NC(=S)N1CCNCC1.
What is the InChIKey of piperazine-1-carbothioamide?
The InChIKey is PVIJLUXKGBJNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3S/c6-5(9)8-3-1-7-2-4-8/h7H,1-4H2,(H2,6,9).
What are the key properties of piperazine-1-carbothioamide?
piperazine-1-carbothioamide has a molecular weight of 145.23 g/mol, XLogP of -0.86, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperazine-1-carbothioamide is sourced from PubChem (CID 4739638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).