1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea

C10H15N3OS — CID 84816849

IUPAC1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCOc1cccc(N)c1
InChIInChI=1S/C10H15N3OS/c1-12-10(15)13-5-6-14-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H2,12,13,15)
InChIKeyWHUFNCWOYJSMMI-UHFFFAOYSA-N
MW225.32 g/mol
LogP0.74
Rot. Bonds4

About 1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea

1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea (PubChem CID 84816849) has the molecular formula C10H15N3OS and a molecular weight of 225.32 g/mol. Its IUPAC name is 1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea
PubChem CID84816849
Molecular FormulaC10H15N3OS
Molecular Weight225.32 g/mol
Exact Mass225.09
IUPAC Name1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea
SMILESCNC(=S)NCCOc1cccc(N)c1
InChIInChI=1S/C10H15N3OS/c1-12-10(15)13-5-6-14-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H2,12,13,15)
InChIKeyWHUFNCWOYJSMMI-UHFFFAOYSA-N
XLogP0.74
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.32
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-aminophenoxy)propyl]-3-methylthiourea
CID 84816767
N-[2-(3-aminophenoxy)ethyl]-3-methylbut-2-enamide
CID 63237413
N-[2-(3-aminophenoxy)ethyl]-2,2-dimethylbutanamide
CID 62679121
N-[2-(3-aminophenoxy)ethyl]-2-phenylacetamide
CID 39369561
N-[2-(3-aminophenoxy)ethyl]cyclopropanecarboxamide
CID 39244343
N-[2-(3-aminophenoxy)ethyl]-4-hydroxybenzamide
CID 61031492
N-[2-(3-aminophenoxy)ethyl]-3,5-dihydroxybenzamide
CID 107702195
N-[2-(3-aminophenoxy)ethyl]-2-cyclopropylpropanamide
CID 83146902
N-[2-(3-aminophenoxy)ethyl]-3-phenylpropanamide
CID 39384701
3-(3-aminophenoxy)-N-(3-methoxypropyl)propanamide
CID 61095538
N-[2-(3-aminophenoxy)ethyl]-2-pyrazol-1-ylpropanamide
CID 63237279
2-(3-aminophenyl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 62499528

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea?
The IUPAC name of 1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea (CID 84816849) is 1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea.
What is the SMILES notation for 1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea?
The canonical SMILES for 1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea is CNC(=S)NCCOc1cccc(N)c1.
What is the InChIKey of 1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea?
The InChIKey is WHUFNCWOYJSMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3OS/c1-12-10(15)13-5-6-14-9-4-2-3-8(11)7-9/h2-4,7H,5-6,11H2,1H3,(H2,12,13,15).
What are the key properties of 1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea?
1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea has a molecular weight of 225.32 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-aminophenoxy)ethyl]-3-methylthiourea is sourced from PubChem (CID 84816849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).