2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide

C12H16N2OS — CID 2968548

IUPAC2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide
SMILESOCC1CCCN1C(=S)Nc1ccccc1
InChIInChI=1S/C12H16N2OS/c15-9-11-7-4-8-14(11)12(16)13-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,16)
InChIKeyOJESMJVNEOYCAP-UHFFFAOYSA-N
MW236.34 g/mol
LogP1.84
Rot. Bonds2

About 2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide

2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide (PubChem CID 2968548) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide
PubChem CID2968548
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide
SMILESOCC1CCCN1C(=S)Nc1ccccc1
InChIInChI=1S/C12H16N2OS/c15-9-11-7-4-8-14(11)12(16)13-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,16)
InChIKeyOJESMJVNEOYCAP-UHFFFAOYSA-N
XLogP1.84
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.84
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 2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide?
The IUPAC name of 2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide (CID 2968548) is 2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide?
The canonical SMILES for 2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide is OCC1CCCN1C(=S)Nc1ccccc1.
What is the InChIKey of 2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide?
The InChIKey is OJESMJVNEOYCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c15-9-11-7-4-8-14(11)12(16)13-10-5-2-1-3-6-10/h1-3,5-6,11,15H,4,7-9H2,(H,13,16).
What are the key properties of 2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide?
2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide has a molecular weight of 236.34 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-phenylpyrrolidine-1-carbothioamide is sourced from PubChem (CID 2968548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).