[2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione

C18H18FNOS — CID 838528

IUPAC[2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
SMILESFc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1
InChIInChI=1S/C18H18FNOS/c19-15-9-7-14(8-10-15)13-21-17-6-2-1-5-16(17)18(22)20-11-3-4-12-20/h1-2,5-10H,3-4,11-13H2
InChIKeyIKMAGILBALHHQY-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.18
Rot. Bonds4

About [2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione

[2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione (PubChem CID 838528) has the molecular formula C18H18FNOS and a molecular weight of 315.41 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
PubChem CID838528
Molecular FormulaC18H18FNOS
Molecular Weight315.41 g/mol
Exact Mass315.11
IUPAC Name[2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione
SMILESFc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1
InChIInChI=1S/C18H18FNOS/c19-15-9-7-14(8-10-15)13-21-17-6-2-1-5-16(17)18(22)20-11-3-4-12-20/h1-2,5-10H,3-4,11-13H2
InChIKeyIKMAGILBALHHQY-UHFFFAOYSA-N
XLogP4.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543175
1-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]-1,4-diazepan-1-yl]ethanone
CID 134039062
[4-(2-chlorobenzoyl)piperazin-1-yl]-[2-[(4-fluorophenyl)methoxy]phenyl]methanone
CID 31307424
1,4-diazepan-1-yl-[2-[(4-fluorophenyl)methoxy]phenyl]methanone;hydrochloride
CID 119415302
(2-ethoxyphenyl)-piperidin-1-ylmethanethione
CID 926138
[2-[(4-chlorophenyl)methoxy]phenyl]-morpholin-4-ylmethanethione
CID 4291255
[2-[(4-fluorophenyl)methoxy]phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 110878351
2-[(4-fluorophenyl)methoxy]-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
CID 24551331
1-[2-[(4-fluorophenyl)methoxy]benzoyl]-N-phenylpiperidine-3-carboxamide
CID 16575119
(3S)-1-[2-[(4-fluorophenyl)methoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124703449
(4-ethylpiperazin-4-ium-1-yl)-[2-[(4-methylphenyl)methoxy]phenyl]methanethione
CID 2202688
methyl 1-[2-[(4-fluorophenyl)methoxy]benzoyl]piperidine-4-carboxylate
CID 51153897

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The IUPAC name of [2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione (CID 838528) is [2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione.
What is the SMILES notation for [2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The canonical SMILES for [2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione is Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
The InChIKey is IKMAGILBALHHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNOS/c19-15-9-7-14(8-10-15)13-21-17-6-2-1-5-16(17)18(22)20-11-3-4-12-20/h1-2,5-10H,3-4,11-13H2.
What are the key properties of [2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione?
[2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione has a molecular weight of 315.41 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methoxy]phenyl]-pyrrolidin-1-ylmethanethione is sourced from PubChem (CID 838528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).