N-(3-acetylphenyl)pyrrolidine-1-carbothioamide

C13H16N2OS — CID 978150

IUPACN-(3-acetylphenyl)pyrrolidine-1-carbothioamide
SMILESCC(=O)c1cccc(NC(=S)N2CCCC2)c1
InChIInChI=1S/C13H16N2OS/c1-10(16)11-5-4-6-12(9-11)14-13(17)15-7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3,(H,14,17)
InChIKeyUUNAOPBEACPWBU-UHFFFAOYSA-N
MW248.35 g/mol
LogP2.68
Rot. Bonds2

About N-(3-acetylphenyl)pyrrolidine-1-carbothioamide

N-(3-acetylphenyl)pyrrolidine-1-carbothioamide (PubChem CID 978150) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is N-(3-acetylphenyl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)pyrrolidine-1-carbothioamide
PubChem CID978150
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC NameN-(3-acetylphenyl)pyrrolidine-1-carbothioamide
SMILESCC(=O)c1cccc(NC(=S)N2CCCC2)c1
InChIInChI=1S/C13H16N2OS/c1-10(16)11-5-4-6-12(9-11)14-13(17)15-7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3,(H,14,17)
InChIKeyUUNAOPBEACPWBU-UHFFFAOYSA-N
XLogP2.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 52.68
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-(3-acetylphenyl)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(3-acetylphenyl)pyrrolidine-1-carbothioamide (CID 978150) is N-(3-acetylphenyl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(3-acetylphenyl)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(3-acetylphenyl)pyrrolidine-1-carbothioamide is CC(=O)c1cccc(NC(=S)N2CCCC2)c1.
What is the InChIKey of N-(3-acetylphenyl)pyrrolidine-1-carbothioamide?
The InChIKey is UUNAOPBEACPWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-10(16)11-5-4-6-12(9-11)14-13(17)15-7-2-3-8-15/h4-6,9H,2-3,7-8H2,1H3,(H,14,17).
What are the key properties of N-(3-acetylphenyl)pyrrolidine-1-carbothioamide?
N-(3-acetylphenyl)pyrrolidine-1-carbothioamide has a molecular weight of 248.35 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 978150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).