1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea

C19H24N2OS — CID 2453513

IUPAC1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea
SMILESCCCN(Cc1ccccc1)C(=S)Nc1ccc(OCC)cc1
InChIInChI=1S/C19H24N2OS/c1-3-14-21(15-16-8-6-5-7-9-16)19(23)20-17-10-12-18(13-11-17)22-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,20,23)
InChIKeyNDQDGGQFZDMUTN-UHFFFAOYSA-N
MW328.48 g/mol
LogP4.69
Rot. Bonds7

About 1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea

1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea (PubChem CID 2453513) has the molecular formula C19H24N2OS and a molecular weight of 328.48 g/mol. Its IUPAC name is 1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea.

Molecular Properties

Compound Name1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea
PubChem CID2453513
Molecular FormulaC19H24N2OS
Molecular Weight328.48 g/mol
Exact Mass328.16
IUPAC Name1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea
SMILESCCCN(Cc1ccccc1)C(=S)Nc1ccc(OCC)cc1
InChIInChI=1S/C19H24N2OS/c1-3-14-21(15-16-8-6-5-7-9-16)19(23)20-17-10-12-18(13-11-17)22-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,20,23)
InChIKeyNDQDGGQFZDMUTN-UHFFFAOYSA-N
XLogP4.69
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea?
The IUPAC name of 1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea (CID 2453513) is 1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea.
What is the SMILES notation for 1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea?
The canonical SMILES for 1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea is CCCN(Cc1ccccc1)C(=S)Nc1ccc(OCC)cc1.
What is the InChIKey of 1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea?
The InChIKey is NDQDGGQFZDMUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2OS/c1-3-14-21(15-16-8-6-5-7-9-16)19(23)20-17-10-12-18(13-11-17)22-4-2/h5-13H,3-4,14-15H2,1-2H3,(H,20,23).
What are the key properties of 1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea?
1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea has a molecular weight of 328.48 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-ethoxyphenyl)-1-propylthiourea is sourced from PubChem (CID 2453513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).