1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea

C19H21N3O3S — CID 2204733

IUPAC1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea
SMILESCOc1ccc(CCC(=O)NNC(=S)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C19H21N3O3S/c1-13(23)15-4-3-5-16(12-15)20-19(26)22-21-18(24)11-8-14-6-9-17(25-2)10-7-14/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,24)(H2,20,22,26)
InChIKeyHJAXRWLKOSLECS-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.85
Rot. Bonds6

About 1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea

1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea (PubChem CID 2204733) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea
PubChem CID2204733
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea
SMILESCOc1ccc(CCC(=O)NNC(=S)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C19H21N3O3S/c1-13(23)15-4-3-5-16(12-15)20-19(26)22-21-18(24)11-8-14-6-9-17(25-2)10-7-14/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,24)(H2,20,22,26)
InChIKeyHJAXRWLKOSLECS-UHFFFAOYSA-N
XLogP2.85
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea 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-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea?
The IUPAC name of 1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea (CID 2204733) is 1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea.
What is the SMILES notation for 1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea?
The canonical SMILES for 1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea is COc1ccc(CCC(=O)NNC(=S)Nc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of 1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea?
The InChIKey is HJAXRWLKOSLECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-13(23)15-4-3-5-16(12-15)20-19(26)22-21-18(24)11-8-14-6-9-17(25-2)10-7-14/h3-7,9-10,12H,8,11H2,1-2H3,(H,21,24)(H2,20,22,26).
What are the key properties of 1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea?
1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea has a molecular weight of 371.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-3-[3-(4-methoxyphenyl)propanoylamino]thiourea is sourced from PubChem (CID 2204733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).