pyrrolidine-2-carbothioamide

C5H10N2S — CID 14019680

IUPACpyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1
InChIInChI=1S/C5H10N2S/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)
InChIKeyROSABALJPUTMMP-UHFFFAOYSA-N
MW130.22 g/mol
LogP0.02
Rot. Bonds1

About pyrrolidine-2-carbothioamide

pyrrolidine-2-carbothioamide (PubChem CID 14019680) has the molecular formula C5H10N2S and a molecular weight of 130.22 g/mol. Its IUPAC name is pyrrolidine-2-carbothioamide.

Molecular Properties

Compound Namepyrrolidine-2-carbothioamide
PubChem CID14019680
Molecular FormulaC5H10N2S
Molecular Weight130.22 g/mol
Exact Mass130.06
IUPAC Namepyrrolidine-2-carbothioamide
SMILESNC(=S)C1CCCN1
InChIInChI=1S/C5H10N2S/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8)
InChIKeyROSABALJPUTMMP-UHFFFAOYSA-N
XLogP0.02
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.22
LogP ≤ 50.02
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 pyrrolidine-2-carbothioamide?
The IUPAC name of pyrrolidine-2-carbothioamide (CID 14019680) is pyrrolidine-2-carbothioamide.
What is the SMILES notation for pyrrolidine-2-carbothioamide?
The canonical SMILES for pyrrolidine-2-carbothioamide is NC(=S)C1CCCN1.
What is the InChIKey of pyrrolidine-2-carbothioamide?
The InChIKey is ROSABALJPUTMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2S/c6-5(8)4-2-1-3-7-4/h4,7H,1-3H2,(H2,6,8).
What are the key properties of pyrrolidine-2-carbothioamide?
pyrrolidine-2-carbothioamide has a molecular weight of 130.22 g/mol, XLogP of 0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-2-carbothioamide is sourced from PubChem (CID 14019680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).