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

C12H19N3OS — CID 127047072

IUPAC1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-ethylthiourea
SMILESCCNC(=S)NCCC(O)c1ccccc1N
InChIInChI=1S/C12H19N3OS/c1-2-14-12(17)15-8-7-11(16)9-5-3-4-6-10(9)13/h3-6,11,16H,2,7-8,13H2,1H3,(H2,14,15,17)
InChIKeyVDACFAFJUREYSQ-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.18
Rot. Bonds5

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

1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-ethylthiourea (PubChem CID 127047072) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-ethylthiourea.

Molecular Properties

Compound Name1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-ethylthiourea
PubChem CID127047072
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-ethylthiourea
SMILESCCNC(=S)NCCC(O)c1ccccc1N
InChIInChI=1S/C12H19N3OS/c1-2-14-12(17)15-8-7-11(16)9-5-3-4-6-10(9)13/h3-6,11,16H,2,7-8,13H2,1H3,(H2,14,15,17)
InChIKeyVDACFAFJUREYSQ-UHFFFAOYSA-N
XLogP1.18
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.18
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-ethylthiourea?
The IUPAC name of 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-ethylthiourea (CID 127047072) is 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-ethylthiourea.
What is the SMILES notation for 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-ethylthiourea?
The canonical SMILES for 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-ethylthiourea is CCNC(=S)NCCC(O)c1ccccc1N.
What is the InChIKey of 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-ethylthiourea?
The InChIKey is VDACFAFJUREYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-2-14-12(17)15-8-7-11(16)9-5-3-4-6-10(9)13/h3-6,11,16H,2,7-8,13H2,1H3,(H2,14,15,17).
What are the key properties of 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-ethylthiourea?
1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-ethylthiourea has a molecular weight of 253.37 g/mol, XLogP of 1.18, 5 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-ethylthiourea is sourced from PubChem (CID 127047072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).