1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea

C28H39N3OS — CID 100737360

About 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea (PubChem CID 100737360) has the molecular formula C28H39N3OS and a molecular weight of 465.71 g/mol. Its IUPAC name is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
• PubChem CID: 100737360
• Molecular Formula: C28H39N3OS
• Molecular Weight: 465.71 g/mol
• Exact Mass: 465.28
• IUPAC Name: 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea
• SMILES: C[C@@H]1C[C@@H](C)CN(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C1
• InChI: InChI=1S/C28H39N3OS/c1-20-16-21(2)19-31(18-20)15-7-14-29-27(33)30-25-9-6-8-23(17-25)26(32)22-10-12-24(13-11-22)28(3,4)5/h6,8-13,17,20-21H,7,14-16,18-19H2,1-5H3,(H2,29,30,33)/t20-,21-/m1/s1
• InChIKey: FZQMESDUKQLBID-NHCUHLMSSA-N
• XLogP: 5.87
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.71
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea?

The IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea (CID 100737360) is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea.

What is the SMILES notation for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea?

The canonical SMILES for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea is C[C@@H]1C[C@@H](C)CN(CCCNC(=S)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)C1.

What is the InChIKey of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea?

The InChIKey is FZQMESDUKQLBID-NHCUHLMSSA-N. The full InChI is InChI=1S/C28H39N3OS/c1-20-16-21(2)19-31(18-20)15-7-14-29-27(33)30-25-9-6-8-23(17-25)26(32)22-10-12-24(13-11-22)28(3,4)5/h6,8-13,17,20-21H,7,14-16,18-19H2,1-5H3,(H2,29,30,33)/t20-,21-/m1/s1.

What are the key properties of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea?

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea has a molecular weight of 465.71 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]thiourea is sourced from PubChem (CID 100737360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).