N-(2-phenylethyl)pyrrolidine-1-carbothioamide

C13H18N2S — CID 843259

IUPACN-(2-phenylethyl)pyrrolidine-1-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCCC1
InChIInChI=1S/C13H18N2S/c16-13(15-10-4-5-11-15)14-9-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,14,16)
InChIKeyNRVHVSGGSGHTET-UHFFFAOYSA-N
MW234.37 g/mol
LogP2.20
Rot. Bonds3

About N-(2-phenylethyl)pyrrolidine-1-carbothioamide

N-(2-phenylethyl)pyrrolidine-1-carbothioamide (PubChem CID 843259) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is N-(2-phenylethyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(2-phenylethyl)pyrrolidine-1-carbothioamide
PubChem CID843259
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC NameN-(2-phenylethyl)pyrrolidine-1-carbothioamide
SMILESS=C(NCCc1ccccc1)N1CCCC1
InChIInChI=1S/C13H18N2S/c16-13(15-10-4-5-11-15)14-9-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,14,16)
InChIKeyNRVHVSGGSGHTET-UHFFFAOYSA-N
XLogP2.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-phenylethyl)pyrrolidine-1-carbothioamide 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 N-(2-phenylethyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(2-phenylethyl)pyrrolidine-1-carbothioamide (CID 843259) is N-(2-phenylethyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(2-phenylethyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(2-phenylethyl)pyrrolidine-1-carbothioamide is S=C(NCCc1ccccc1)N1CCCC1.
What is the InChIKey of N-(2-phenylethyl)pyrrolidine-1-carbothioamide?
The InChIKey is NRVHVSGGSGHTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c16-13(15-10-4-5-11-15)14-9-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,14,16).
What are the key properties of N-(2-phenylethyl)pyrrolidine-1-carbothioamide?
N-(2-phenylethyl)pyrrolidine-1-carbothioamide has a molecular weight of 234.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylethyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 843259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).