(4-nitrophenyl)-pyrrolidin-1-ylmethanethione

C11H12N2O2S — CID 831466

IUPAC(4-nitrophenyl)-pyrrolidin-1-ylmethanethione
SMILESO=[N+]([O-])c1ccc(C(=S)N2CCCC2)cc1
InChIInChI=1S/C11H12N2O2S/c14-13(15)10-5-3-9(4-6-10)11(16)12-7-1-2-8-12/h3-6H,1-2,7-8H2
InChIKeyQHYKYRYXFGOVOV-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.37
Rot. Bonds2

About (4-nitrophenyl)-pyrrolidin-1-ylmethanethione

(4-nitrophenyl)-pyrrolidin-1-ylmethanethione (PubChem CID 831466) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is (4-nitrophenyl)-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name(4-nitrophenyl)-pyrrolidin-1-ylmethanethione
PubChem CID831466
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Name(4-nitrophenyl)-pyrrolidin-1-ylmethanethione
SMILESO=[N+]([O-])c1ccc(C(=S)N2CCCC2)cc1
InChIInChI=1S/C11H12N2O2S/c14-13(15)10-5-3-9(4-6-10)11(16)12-7-1-2-8-12/h3-6H,1-2,7-8H2
InChIKeyQHYKYRYXFGOVOV-UHFFFAOYSA-N
XLogP2.37
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Phenylpropylamine derivative 3
CID 46212857
LY 97241
CID 175064
1-(4-Nitrophenethyl)pyrrolidine
CID 10536901
(2R)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 23635021
N,N-Dimethyl-4-((1E)-2-nitro-1-propen-1-yl)benzenamine
CID 2060089
N,N,N-Trimethyl-2-(4-nitrophenyl)prop-2-en-1-aminium iodide
CID 15294225
(4-Nitrobenzyl)trimethylammonium chloride
CID 16211872
Benzenemethanamine, 4-nitro-N-propyl-, hydrochloride (1:1)
CID 109563
(2S)-2-methyl-1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 44456366
1-[(4-nitrophenyl)methyl]-4-phenyl-3,6-dihydro-2H-pyridine
CID 9514475
4-(4-Nitrobenzyl)thiomorpholine
CID 762900
Imidazole-2-thiol, 4-(p-nitrophenyl)-
CID 4275980

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-pyrrolidin-1-ylmethanethione?
The IUPAC name of (4-nitrophenyl)-pyrrolidin-1-ylmethanethione (CID 831466) is (4-nitrophenyl)-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for (4-nitrophenyl)-pyrrolidin-1-ylmethanethione?
The canonical SMILES for (4-nitrophenyl)-pyrrolidin-1-ylmethanethione is O=[N+]([O-])c1ccc(C(=S)N2CCCC2)cc1.
What is the InChIKey of (4-nitrophenyl)-pyrrolidin-1-ylmethanethione?
The InChIKey is QHYKYRYXFGOVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c14-13(15)10-5-3-9(4-6-10)11(16)12-7-1-2-8-12/h3-6H,1-2,7-8H2.
What are the key properties of (4-nitrophenyl)-pyrrolidin-1-ylmethanethione?
(4-nitrophenyl)-pyrrolidin-1-ylmethanethione has a molecular weight of 236.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 831466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).