2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide

C14H19NO2S — CID 65495363

IUPAC2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide
SMILESCOCc1cccc(OCC2(CC(N)=S)CC2)c1
InChIInChI=1S/C14H19NO2S/c1-16-9-11-3-2-4-12(7-11)17-10-14(5-6-14)8-13(15)18/h2-4,7H,5-6,8-10H2,1H3,(H2,15,18)
InChIKeyCGTDBEHPRROVOF-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.67
Rot. Bonds7

About 2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide

2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide (PubChem CID 65495363) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide.

Molecular Properties

Compound Name2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide
PubChem CID65495363
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide
SMILESCOCc1cccc(OCC2(CC(N)=S)CC2)c1
InChIInChI=1S/C14H19NO2S/c1-16-9-11-3-2-4-12(7-11)17-10-14(5-6-14)8-13(15)18/h2-4,7H,5-6,8-10H2,1H3,(H2,15,18)
InChIKeyCGTDBEHPRROVOF-UHFFFAOYSA-N
XLogP2.67
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-hydroxy-2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanimidamide
CID 77070744
2-N-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-2-N-methylpropane-1,2-diamine
CID 120966267
(3R)-1-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]piperidin-3-amine;hydrochloride
CID 120967118
5-[3-(methoxymethyl)phenoxy]-2,2-dimethylpentanethioamide
CID 65257289
1-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]piperazine
CID 120965786
1-(methoxymethoxy)-3-(methoxymethyl)benzene
CID 138736318
[1-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120967314
1-(methoxymethyl)-3-phenylmethoxybenzene
CID 59224255
1-[3-(methoxymethyl)phenoxy]-2-methylpropan-2-ol
CID 63985540
4-[[1-[[3-(methoxymethyl)phenoxy]methyl]cyclobutyl]methyl]-3-[(S)-methylsulfinyl]-1,2,4-triazole
CID 97063143
2-[1-[(2-propan-2-ylphenoxy)methyl]cyclopropyl]ethanethioamide
CID 65498111
[4-[2-[3-(methoxymethyl)phenoxy]ethoxy]phenyl]methanamine
CID 63986556

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide?
The IUPAC name of 2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide (CID 65495363) is 2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide.
What is the SMILES notation for 2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide?
The canonical SMILES for 2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide is COCc1cccc(OCC2(CC(N)=S)CC2)c1.
What is the InChIKey of 2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide?
The InChIKey is CGTDBEHPRROVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-16-9-11-3-2-4-12(7-11)17-10-14(5-6-14)8-13(15)18/h2-4,7H,5-6,8-10H2,1H3,(H2,15,18).
What are the key properties of 2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide?
2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide has a molecular weight of 265.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(methoxymethyl)phenoxy]methyl]cyclopropyl]ethanethioamide is sourced from PubChem (CID 65495363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).