N-(pyrazolidin-1-ylmethyl)methanethioamide

C5H11N3S — CID 23498688

IUPACN-(pyrazolidin-1-ylmethyl)methanethioamide
SMILESS=CNCN1CCCN1
InChIInChI=1S/C5H11N3S/c9-5-6-4-8-3-1-2-7-8/h5,7H,1-4H2,(H,6,9)
InChIKeyCPOQEXVCAKZLLY-UHFFFAOYSA-N
MW145.23 g/mol
LogP-0.30
Rot. Bonds3

About N-(pyrazolidin-1-ylmethyl)methanethioamide

N-(pyrazolidin-1-ylmethyl)methanethioamide (PubChem CID 23498688) has the molecular formula C5H11N3S and a molecular weight of 145.23 g/mol. Its IUPAC name is N-(pyrazolidin-1-ylmethyl)methanethioamide.

Molecular Properties

Compound NameN-(pyrazolidin-1-ylmethyl)methanethioamide
PubChem CID23498688
Molecular FormulaC5H11N3S
Molecular Weight145.23 g/mol
Exact Mass145.07
IUPAC NameN-(pyrazolidin-1-ylmethyl)methanethioamide
SMILESS=CNCN1CCCN1
InChIInChI=1S/C5H11N3S/c9-5-6-4-8-3-1-2-7-8/h5,7H,1-4H2,(H,6,9)
InChIKeyCPOQEXVCAKZLLY-UHFFFAOYSA-N
XLogP-0.30
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.23
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-(pyrazolidin-1-ylmethyl)methanethioamide?
The IUPAC name of N-(pyrazolidin-1-ylmethyl)methanethioamide (CID 23498688) is N-(pyrazolidin-1-ylmethyl)methanethioamide.
What is the SMILES notation for N-(pyrazolidin-1-ylmethyl)methanethioamide?
The canonical SMILES for N-(pyrazolidin-1-ylmethyl)methanethioamide is S=CNCN1CCCN1.
What is the InChIKey of N-(pyrazolidin-1-ylmethyl)methanethioamide?
The InChIKey is CPOQEXVCAKZLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3S/c9-5-6-4-8-3-1-2-7-8/h5,7H,1-4H2,(H,6,9).
What are the key properties of N-(pyrazolidin-1-ylmethyl)methanethioamide?
N-(pyrazolidin-1-ylmethyl)methanethioamide has a molecular weight of 145.23 g/mol, XLogP of -0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrazolidin-1-ylmethyl)methanethioamide is sourced from PubChem (CID 23498688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).