1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea

C11H17N3OS — CID 127047755

IUPAC1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea
SMILESCNC(=S)NCCC(O)c1ccccc1N
InChIInChI=1S/C11H17N3OS/c1-13-11(16)14-7-6-10(15)8-4-2-3-5-9(8)12/h2-5,10,15H,6-7,12H2,1H3,(H2,13,14,16)
InChIKeyODZHIGBKQNITTR-UHFFFAOYSA-N
MW239.34 g/mol
LogP0.79
Rot. Bonds4

About 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea

1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea (PubChem CID 127047755) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea
PubChem CID127047755
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea
SMILESCNC(=S)NCCC(O)c1ccccc1N
InChIInChI=1S/C11H17N3OS/c1-13-11(16)14-7-6-10(15)8-4-2-3-5-9(8)12/h2-5,10,15H,6-7,12H2,1H3,(H2,13,14,16)
InChIKeyODZHIGBKQNITTR-UHFFFAOYSA-N
XLogP0.79
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea?
The IUPAC name of 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea (CID 127047755) is 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea.
What is the SMILES notation for 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea?
The canonical SMILES for 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea is CNC(=S)NCCC(O)c1ccccc1N.
What is the InChIKey of 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea?
The InChIKey is ODZHIGBKQNITTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-13-11(16)14-7-6-10(15)8-4-2-3-5-9(8)12/h2-5,10,15H,6-7,12H2,1H3,(H2,13,14,16).
What are the key properties of 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea?
1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea has a molecular weight of 239.34 g/mol, XLogP of 0.79, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-methylthiourea is sourced from PubChem (CID 127047755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).