piperazine-1-carbothioic S-acid

C5H10N2OS — CID 22219896

IUPACpiperazine-1-carbothioic S-acid
SMILESO=C(S)N1CCNCC1
InChIInChI=1S/C5H10N2OS/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)
InChIKeyDVAFBRQCRKGRDW-UHFFFAOYSA-N
MW146.22 g/mol
LogP-0.06
Rot. Bonds

About piperazine-1-carbothioic S-acid

piperazine-1-carbothioic S-acid (PubChem CID 22219896) has the molecular formula C5H10N2OS and a molecular weight of 146.22 g/mol. Its IUPAC name is piperazine-1-carbothioic S-acid.

Molecular Properties

Compound Namepiperazine-1-carbothioic S-acid
PubChem CID22219896
Molecular FormulaC5H10N2OS
Molecular Weight146.22 g/mol
Exact Mass146.05
IUPAC Namepiperazine-1-carbothioic S-acid
SMILESO=C(S)N1CCNCC1
InChIInChI=1S/C5H10N2OS/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9)
InChIKeyDVAFBRQCRKGRDW-UHFFFAOYSA-N
XLogP-0.06
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 2050152
piperazine-1-carboxamide;zinc
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CID 141152573
1-(azetidin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 130547937
ethene;1-piperazin-1-ylethanone
CID 145071339
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
1-(4-acetylpiperazin-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 28507184
azepan-1-yl(piperazin-1-yl)methanone;hydrochloride
CID 2992287
1-morpholin-4-yl-2-piperazin-1-ylethane-1,2-dione
CID 7131953
pyrrolidine-1-carbonyl piperazine-1-carboxylate
CID 169258310
1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 63002706
N-ethylpiperazine-1-carboxamide
CID 9207783

Frequently Asked Questions

What is the IUPAC name of piperazine-1-carbothioic S-acid?
The IUPAC name of piperazine-1-carbothioic S-acid (CID 22219896) is piperazine-1-carbothioic S-acid.
What is the SMILES notation for piperazine-1-carbothioic S-acid?
The canonical SMILES for piperazine-1-carbothioic S-acid is O=C(S)N1CCNCC1.
What is the InChIKey of piperazine-1-carbothioic S-acid?
The InChIKey is DVAFBRQCRKGRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2OS/c8-5(9)7-3-1-6-2-4-7/h6H,1-4H2,(H,8,9).
What are the key properties of piperazine-1-carbothioic S-acid?
piperazine-1-carbothioic S-acid has a molecular weight of 146.22 g/mol, XLogP of -0.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for piperazine-1-carbothioic S-acid is sourced from PubChem (CID 22219896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).