1-[3-(3-aminophenoxy)propyl]-3-methylthiourea

C11H17N3OS — CID 84816767

IUPAC1-[3-(3-aminophenoxy)propyl]-3-methylthiourea
SMILESCNC(=S)NCCCOc1cccc(N)c1
InChIInChI=1S/C11H17N3OS/c1-13-11(16)14-6-3-7-15-10-5-2-4-9(12)8-10/h2,4-5,8H,3,6-7,12H2,1H3,(H2,13,14,16)
InChIKeySHHNOIZOPQCDDM-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.13
Rot. Bonds5

About 1-[3-(3-aminophenoxy)propyl]-3-methylthiourea

1-[3-(3-aminophenoxy)propyl]-3-methylthiourea (PubChem CID 84816767) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-[3-(3-aminophenoxy)propyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-(3-aminophenoxy)propyl]-3-methylthiourea
PubChem CID84816767
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name1-[3-(3-aminophenoxy)propyl]-3-methylthiourea
SMILESCNC(=S)NCCCOc1cccc(N)c1
InChIInChI=1S/C11H17N3OS/c1-13-11(16)14-6-3-7-15-10-5-2-4-9(12)8-10/h2,4-5,8H,3,6-7,12H2,1H3,(H2,13,14,16)
InChIKeySHHNOIZOPQCDDM-UHFFFAOYSA-N
XLogP1.13
TPSA59.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.13
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-[2-(3-aminophenoxy)ethyl]-3-methylthiourea
CID 84816849
3-(3-aminophenoxy)-N-(3-methoxypropyl)propanamide
CID 61095538
N-[3-[3-(3-aminophenyl)phenoxy]propyl]acetamide
CID 162362116
2-(3-aminophenoxy)-N-(3-methoxypropyl)acetamide
CID 61036344
N-[2-(3-aminophenoxy)ethyl]-3-methylbut-2-enamide
CID 63237413
N-[2-(3-aminophenoxy)ethyl]-2,2-dimethylbutanamide
CID 62679121
2-(3-aminophenoxy)-N-(3-propoxypropyl)acetamide
CID 82950283
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
3-(3-ethylsulfanylpropoxy)aniline
CID 43366378
N-[2-(3-aminophenoxy)ethyl]cyclopropanecarboxamide
CID 39244343
N-[2-(3-aminophenoxy)ethyl]-2-phenylacetamide
CID 39369561
3-amino-N-(3-phenoxypropyl)benzamide
CID 62074463

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminophenoxy)propyl]-3-methylthiourea?
The IUPAC name of 1-[3-(3-aminophenoxy)propyl]-3-methylthiourea (CID 84816767) is 1-[3-(3-aminophenoxy)propyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-(3-aminophenoxy)propyl]-3-methylthiourea?
The canonical SMILES for 1-[3-(3-aminophenoxy)propyl]-3-methylthiourea is CNC(=S)NCCCOc1cccc(N)c1.
What is the InChIKey of 1-[3-(3-aminophenoxy)propyl]-3-methylthiourea?
The InChIKey is SHHNOIZOPQCDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-13-11(16)14-6-3-7-15-10-5-2-4-9(12)8-10/h2,4-5,8H,3,6-7,12H2,1H3,(H2,13,14,16).
What are the key properties of 1-[3-(3-aminophenoxy)propyl]-3-methylthiourea?
1-[3-(3-aminophenoxy)propyl]-3-methylthiourea has a molecular weight of 239.34 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminophenoxy)propyl]-3-methylthiourea is sourced from PubChem (CID 84816767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).