pyrazolidine-1-carbothioamide

C4H9N3S — CID 15745300

IUPACpyrazolidine-1-carbothioamide
SMILESNC(=S)N1CCCN1
InChIInChI=1S/C4H9N3S/c5-4(8)7-3-1-2-6-7/h6H,1-3H2,(H2,5,8)
InChIKeyITOUBOYXAHBIGU-UHFFFAOYSA-N
MW131.20 g/mol
LogP-0.56
Rot. Bonds

About pyrazolidine-1-carbothioamide

pyrazolidine-1-carbothioamide (PubChem CID 15745300) has the molecular formula C4H9N3S and a molecular weight of 131.20 g/mol. Its IUPAC name is pyrazolidine-1-carbothioamide.

Molecular Properties

Compound Namepyrazolidine-1-carbothioamide
PubChem CID15745300
Molecular FormulaC4H9N3S
Molecular Weight131.20 g/mol
Exact Mass131.05
IUPAC Namepyrazolidine-1-carbothioamide
SMILESNC(=S)N1CCCN1
InChIInChI=1S/C4H9N3S/c5-4(8)7-3-1-2-6-7/h6H,1-3H2,(H2,5,8)
InChIKeyITOUBOYXAHBIGU-UHFFFAOYSA-N
XLogP-0.56
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 5-0.56
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 pyrazolidine-1-carbothioamide?
The IUPAC name of pyrazolidine-1-carbothioamide (CID 15745300) is pyrazolidine-1-carbothioamide.
What is the SMILES notation for pyrazolidine-1-carbothioamide?
The canonical SMILES for pyrazolidine-1-carbothioamide is NC(=S)N1CCCN1.
What is the InChIKey of pyrazolidine-1-carbothioamide?
The InChIKey is ITOUBOYXAHBIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3S/c5-4(8)7-3-1-2-6-7/h6H,1-3H2,(H2,5,8).
What are the key properties of pyrazolidine-1-carbothioamide?
pyrazolidine-1-carbothioamide has a molecular weight of 131.20 g/mol, XLogP of -0.56, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazolidine-1-carbothioamide is sourced from PubChem (CID 15745300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).