2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone

C17H22N2O3S — CID 970098

IUPAC2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(C(=S)N2CCOCC2)cc1)N1CCCC1
InChIInChI=1S/C17H22N2O3S/c20-16(18-7-1-2-8-18)13-22-15-5-3-14(4-6-15)17(23)19-9-11-21-12-10-19/h3-6H,1-2,7-13H2
InChIKeyNYYVJAWRUDRTRD-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.70
Rot. Bonds4

About 2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone

2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 970098) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is 2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID970098
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(C(=S)N2CCOCC2)cc1)N1CCCC1
InChIInChI=1S/C17H22N2O3S/c20-16(18-7-1-2-8-18)13-22-15-5-3-14(4-6-15)17(23)19-9-11-21-12-10-19/h3-6H,1-2,7-13H2
InChIKeyNYYVJAWRUDRTRD-UHFFFAOYSA-N
XLogP1.70
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl-[2-(4-piperidin-1-ylmethyl-phenoxy)-ethyl]-amine
CID 11808427
N-ethyl-2-(4-methylphenoxy)-N-[(5-methylthiophen-2-yl)methyl]acetamide
CID 67510513
1-[(4-Ethoxyphenyl)carbonothioyl]-4-methylpiperazine
CID 892521
4-(morpholin-4-ylcarbonothioyl)phenyl (2E)-3-phenylprop-2-enoate
CID 1100725
4-({2-Ethoxy-4-[(4-methyl-1-piperazinyl)carbonothioyl]phenoxy}acetyl)morpholine
CID 1295871
[1-[(4-Phenylmethoxyphenyl)methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 1343519
1-(4-Butoxybenzenecarbothioyl)piperidine-4-carboxamide
CID 2451951
N-benzyl-2-{4-[(4-ethyl-1-piperazinyl)carbonothioyl]phenoxy}acetamide
CID 2955551
1-(4-Methoxybenzyl)-4-(morpholin-4-ylcarbonyl)pyrrolidin-2-one
CID 3241551
3-(4-(Cyclohexylmethoxy)benzyl)oxazolidin-2-one
CID 25173209
3-(4-(Cyclohexylmethoxy)benzyl)-5-methyloxazolidin-2-one
CID 25173286
3-(4-(Benzyloxy)benzyl)-5-methyloxazolidin-2-one
CID 25173365

Frequently Asked Questions

What is the IUPAC name of 2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone (CID 970098) is 2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone is O=C(COc1ccc(C(=S)N2CCOCC2)cc1)N1CCCC1.
What is the InChIKey of 2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is NYYVJAWRUDRTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-16(18-7-1-2-8-18)13-22-15-5-3-14(4-6-15)17(23)19-9-11-21-12-10-19/h3-6H,1-2,7-13H2.
What are the key properties of 2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 334.44 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(morpholine-4-carbothioyl)phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 970098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).