2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate

C12H18N2O2S — CID 8774947

IUPAC2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCCOc1ccc(OC)cc1
InChIInChI=1S/C12H18N2O2S/c1-3-14-12(13)17-9-8-16-11-6-4-10(15-2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H2,13,14)
InChIKeyDADKOUQEGNTUQW-UHFFFAOYSA-N
MW254.36 g/mol
LogP2.14
Rot. Bonds6

About 2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate

2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate (PubChem CID 8774947) has the molecular formula C12H18N2O2S and a molecular weight of 254.36 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate
PubChem CID8774947
Molecular FormulaC12H18N2O2S
Molecular Weight254.36 g/mol
Exact Mass254.11
IUPAC Name2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate
SMILESCC/N=C(\N)SCCOc1ccc(OC)cc1
InChIInChI=1S/C12H18N2O2S/c1-3-14-12(13)17-9-8-16-11-6-4-10(15-2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H2,13,14)
InChIKeyDADKOUQEGNTUQW-UHFFFAOYSA-N
XLogP2.14
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.36
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060666
2-(4-methoxyphenoxy)ethyl N,N'-dimethylcarbamimidothioate
CID 2473500
2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776447
2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate
CID 8776606
2-phenoxyethyl N'-methylcarbamimidothioate
CID 8776313
1-butan-2-yl-2-[3-(4-methoxyphenoxy)propyl]guanidine
CID 110921001
2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate
CID 77059870
2-(4-fluorophenoxy)ethyl N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 8775688
2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate
CID 8775071
2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775293
1-tert-butyl-2-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111036212
2-[2-(4-methoxyphenoxy)ethylsulfanyl]propan-1-amine
CID 66218381

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate (CID 8774947) is 2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate is CC/N=C(\N)SCCOc1ccc(OC)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate?
The InChIKey is DADKOUQEGNTUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-14-12(13)17-9-8-16-11-6-4-10(15-2)5-7-11/h4-7H,3,8-9H2,1-2H3,(H2,13,14).
What are the key properties of 2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate?
2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate has a molecular weight of 254.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate is sourced from PubChem (CID 8774947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).