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

C10H15N3O2S — CID 77060666

IUPAC2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate
SMILESCOc1ccc(OCCSC(N)=NN)cc1
InChIInChI=1S/C10H15N3O2S/c1-14-8-2-4-9(5-3-8)15-6-7-16-10(11)13-12/h2-5H,6-7,12H2,1H3,(H2,11,13)
InChIKeyUUEXVZWMSUXZFL-UHFFFAOYSA-N
MW241.32 g/mol
LogP1.00
Rot. Bonds5

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

2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate (PubChem CID 77060666) has the molecular formula C10H15N3O2S and a molecular weight of 241.32 g/mol. Its IUPAC name is 2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate
PubChem CID77060666
Molecular FormulaC10H15N3O2S
Molecular Weight241.32 g/mol
Exact Mass241.09
IUPAC Name2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate
SMILESCOc1ccc(OCCSC(N)=NN)cc1
InChIInChI=1S/C10H15N3O2S/c1-14-8-2-4-9(5-3-8)15-6-7-16-10(11)13-12/h2-5H,6-7,12H2,1H3,(H2,11,13)
InChIKeyUUEXVZWMSUXZFL-UHFFFAOYSA-N
XLogP1.00
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.32
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenoxy)ethyl N'-ethylcarbamimidothioate
CID 8774947
2-(4-chlorophenoxy)ethyl N'-aminocarbamimidothioate
CID 77059870
2-(3-methyl-4-propan-2-ylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77060725
2-(4-fluorophenoxy)ethyl N'-(3-methoxyphenyl)carbamimidothioate
CID 8776447
2-phenoxyethyl N'-methylcarbamimidothioate
CID 8776313
2-(4-methoxyphenoxy)ethyl N,N'-dimethylcarbamimidothioate
CID 2473500
2-(4-ethoxyphenoxy)ethyl N'-tert-butylcarbamimidothioate
CID 8776606
2-[2-(4-methoxyphenoxy)ethylsulfanyl]propan-1-amine
CID 66218381
2-(4-methylphenoxy)ethyl carbamodithioate
CID 2294136
2-(2-acetylphenoxy)ethyl N'-aminocarbamimidothioate
CID 77061098
2-(4-chlorophenoxy)ethyl N'-(4-ethoxyphenyl)carbamimidothioate
CID 8775293
2-(4-chlorophenoxy)ethyl N'-[(2R)-butan-2-yl]carbamimidothioate
CID 8775071

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate?
The IUPAC name of 2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate (CID 77060666) is 2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate.
What is the SMILES notation for 2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate?
The canonical SMILES for 2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate is COc1ccc(OCCSC(N)=NN)cc1.
What is the InChIKey of 2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate?
The InChIKey is UUEXVZWMSUXZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2S/c1-14-8-2-4-9(5-3-8)15-6-7-16-10(11)13-12/h2-5H,6-7,12H2,1H3,(H2,11,13).
What are the key properties of 2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate?
2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate has a molecular weight of 241.32 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenoxy)ethyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).