1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea

C₁₆H₂₅N₃OS — CID 18230092

About 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea

1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea (PubChem CID 18230092) has the molecular formula C₁₆H₂₅N₃OS and a molecular weight of 307.46 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
• PubChem CID: 18230092
• Molecular Formula: C₁₆H₂₅N₃OS
• Molecular Weight: 307.46 g/mol
• Exact Mass: 307.17
• IUPAC Name: 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
• SMILES: CC(=O)c1ccc(NC(=S)NCC(C)(C)CN(C)C)cc1
• InChI: InChI=1S/C16H25N3OS/c1-12(20)13-6-8-14(9-7-13)18-15(21)17-10-16(2,3)11-19(4)5/h6-9H,10-11H2,1-5H3,(H2,17,18,21)
• InChIKey: DMVAQPNRUXDVJB-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	307.46
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?

The IUPAC name of 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea (CID 18230092) is 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea.

What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?

The canonical SMILES for 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea is CC(=O)c1ccc(NC(=S)NCC(C)(C)CN(C)C)cc1.

What is the InChIKey of 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?

The InChIKey is DMVAQPNRUXDVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-12(20)13-6-8-14(9-7-13)18-15(21)17-10-16(2,3)11-19(4)5/h6-9H,10-11H2,1-5H3,(H2,17,18,21).

What are the key properties of 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea?

1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea has a molecular weight of 307.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-acetylphenyl)-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea is sourced from PubChem (CID 18230092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 18230092 — identifiers, structure, computed properties (public domain)

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