N-(pyrrolidine-1-carbothioyl)benzamide

C12H14N2OS — CID 696261

IUPACN-(pyrrolidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCC1)c1ccccc1
InChIInChI=1S/C12H14N2OS/c15-11(10-6-2-1-3-7-10)13-12(16)14-8-4-5-9-14/h1-3,6-7H,4-5,8-9H2,(H,13,15,16)
InChIKeyHPPZEOWGQCUSOI-UHFFFAOYSA-N
MW234.32 g/mol
LogP1.80
Rot. Bonds1

About N-(pyrrolidine-1-carbothioyl)benzamide

N-(pyrrolidine-1-carbothioyl)benzamide (PubChem CID 696261) has the molecular formula C12H14N2OS and a molecular weight of 234.32 g/mol. Its IUPAC name is N-(pyrrolidine-1-carbothioyl)benzamide.

Molecular Properties

Compound NameN-(pyrrolidine-1-carbothioyl)benzamide
PubChem CID696261
Molecular FormulaC12H14N2OS
Molecular Weight234.32 g/mol
Exact Mass234.08
IUPAC NameN-(pyrrolidine-1-carbothioyl)benzamide
SMILESO=C(NC(=S)N1CCCC1)c1ccccc1
InChIInChI=1S/C12H14N2OS/c15-11(10-6-2-1-3-7-10)13-12(16)14-8-4-5-9-14/h1-3,6-7H,4-5,8-9H2,(H,13,15,16)
InChIKeyHPPZEOWGQCUSOI-UHFFFAOYSA-N
XLogP1.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 51.80
H-Bond Donors ≤ 51
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-(pyrrolidine-1-carbothioyl)benzamide?
The IUPAC name of N-(pyrrolidine-1-carbothioyl)benzamide (CID 696261) is N-(pyrrolidine-1-carbothioyl)benzamide.
What is the SMILES notation for N-(pyrrolidine-1-carbothioyl)benzamide?
The canonical SMILES for N-(pyrrolidine-1-carbothioyl)benzamide is O=C(NC(=S)N1CCCC1)c1ccccc1.
What is the InChIKey of N-(pyrrolidine-1-carbothioyl)benzamide?
The InChIKey is HPPZEOWGQCUSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS/c15-11(10-6-2-1-3-7-10)13-12(16)14-8-4-5-9-14/h1-3,6-7H,4-5,8-9H2,(H,13,15,16).
What are the key properties of N-(pyrrolidine-1-carbothioyl)benzamide?
N-(pyrrolidine-1-carbothioyl)benzamide has a molecular weight of 234.32 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrrolidine-1-carbothioyl)benzamide is sourced from PubChem (CID 696261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).