pyrrolidine-1-carbothioyl chloride

C5H8ClNS — CID 12605849

IUPACpyrrolidine-1-carbothioyl chloride
SMILESS=C(Cl)N1CCCC1
InChIInChI=1S/C5H8ClNS/c6-5(8)7-3-1-2-4-7/h1-4H2
InChIKeyDVBNKOCFSACJNH-UHFFFAOYSA-N
MW149.65 g/mol
LogP1.61
Rot. Bonds

About pyrrolidine-1-carbothioyl chloride

pyrrolidine-1-carbothioyl chloride (PubChem CID 12605849) has the molecular formula C5H8ClNS and a molecular weight of 149.65 g/mol. Its IUPAC name is pyrrolidine-1-carbothioyl chloride.

Molecular Properties

Compound Namepyrrolidine-1-carbothioyl chloride
PubChem CID12605849
Molecular FormulaC5H8ClNS
Molecular Weight149.65 g/mol
Exact Mass149.01
IUPAC Namepyrrolidine-1-carbothioyl chloride
SMILESS=C(Cl)N1CCCC1
InChIInChI=1S/C5H8ClNS/c6-5(8)7-3-1-2-4-7/h1-4H2
InChIKeyDVBNKOCFSACJNH-UHFFFAOYSA-N
XLogP1.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.65
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze pyrrolidine-1-carbothioyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pyrrolidine-1-carbothioyl chloride?
The IUPAC name of pyrrolidine-1-carbothioyl chloride (CID 12605849) is pyrrolidine-1-carbothioyl chloride.
What is the SMILES notation for pyrrolidine-1-carbothioyl chloride?
The canonical SMILES for pyrrolidine-1-carbothioyl chloride is S=C(Cl)N1CCCC1.
What is the InChIKey of pyrrolidine-1-carbothioyl chloride?
The InChIKey is DVBNKOCFSACJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8ClNS/c6-5(8)7-3-1-2-4-7/h1-4H2.
What are the key properties of pyrrolidine-1-carbothioyl chloride?
pyrrolidine-1-carbothioyl chloride has a molecular weight of 149.65 g/mol, XLogP of 1.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyrrolidine-1-carbothioyl chloride is sourced from PubChem (CID 12605849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).