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

C13H21N3OS — CID 127048125

IUPAC1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-propylthiourea
SMILESCCCNC(=S)NCCC(O)c1ccccc1N
InChIInChI=1S/C13H21N3OS/c1-2-8-15-13(18)16-9-7-12(17)10-5-3-4-6-11(10)14/h3-6,12,17H,2,7-9,14H2,1H3,(H2,15,16,18)
InChIKeyMVGOTKBPSNABFL-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.57
Rot. Bonds6

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

1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-propylthiourea (PubChem CID 127048125) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-propylthiourea
PubChem CID127048125
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-propylthiourea
SMILESCCCNC(=S)NCCC(O)c1ccccc1N
InChIInChI=1S/C13H21N3OS/c1-2-8-15-13(18)16-9-7-12(17)10-5-3-4-6-11(10)14/h3-6,12,17H,2,7-9,14H2,1H3,(H2,15,16,18)
InChIKeyMVGOTKBPSNABFL-UHFFFAOYSA-N
XLogP1.57
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.57
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-propylthiourea?
The IUPAC name of 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-propylthiourea (CID 127048125) is 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-propylthiourea.
What is the SMILES notation for 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-propylthiourea?
The canonical SMILES for 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-propylthiourea is CCCNC(=S)NCCC(O)c1ccccc1N.
What is the InChIKey of 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-propylthiourea?
The InChIKey is MVGOTKBPSNABFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-8-15-13(18)16-9-7-12(17)10-5-3-4-6-11(10)14/h3-6,12,17H,2,7-9,14H2,1H3,(H2,15,16,18).
What are the key properties of 1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-propylthiourea?
1-[3-(2-aminophenyl)-3-hydroxypropyl]-3-propylthiourea has a molecular weight of 267.40 g/mol, XLogP of 1.57, 6 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-propylthiourea is sourced from PubChem (CID 127048125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).