N-methylpyrazolidine-1-carbothioamide

C5H11N3S — CID 5366313

IUPACN-methylpyrazolidine-1-carbothioamide
SMILESCNC(=S)N1CCCN1
InChIInChI=1S/C5H11N3S/c1-6-5(9)8-4-2-3-7-8/h7H,2-4H2,1H3,(H,6,9)
InChIKeyOGZQGJKOZJOFNR-UHFFFAOYSA-N
MW145.23 g/mol
LogP-0.30
Rot. Bonds

About N-methylpyrazolidine-1-carbothioamide

N-methylpyrazolidine-1-carbothioamide (PubChem CID 5366313) has the molecular formula C5H11N3S and a molecular weight of 145.23 g/mol. Its IUPAC name is N-methylpyrazolidine-1-carbothioamide.

Molecular Properties

Compound NameN-methylpyrazolidine-1-carbothioamide
PubChem CID5366313
Molecular FormulaC5H11N3S
Molecular Weight145.23 g/mol
Exact Mass145.07
IUPAC NameN-methylpyrazolidine-1-carbothioamide
SMILESCNC(=S)N1CCCN1
InChIInChI=1S/C5H11N3S/c1-6-5(9)8-4-2-3-7-8/h7H,2-4H2,1H3,(H,6,9)
InChIKeyOGZQGJKOZJOFNR-UHFFFAOYSA-N
XLogP-0.30
TPSA27.30 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 ≤ 5-0.30
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 N-methylpyrazolidine-1-carbothioamide?
The IUPAC name of N-methylpyrazolidine-1-carbothioamide (CID 5366313) is N-methylpyrazolidine-1-carbothioamide.
What is the SMILES notation for N-methylpyrazolidine-1-carbothioamide?
The canonical SMILES for N-methylpyrazolidine-1-carbothioamide is CNC(=S)N1CCCN1.
What is the InChIKey of N-methylpyrazolidine-1-carbothioamide?
The InChIKey is OGZQGJKOZJOFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3S/c1-6-5(9)8-4-2-3-7-8/h7H,2-4H2,1H3,(H,6,9).
What are the key properties of N-methylpyrazolidine-1-carbothioamide?
N-methylpyrazolidine-1-carbothioamide has a molecular weight of 145.23 g/mol, XLogP of -0.30, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylpyrazolidine-1-carbothioamide is sourced from PubChem (CID 5366313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).