1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea

C30H35N3O2S — CID 100764227

About 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea (PubChem CID 100764227) has the molecular formula C30H35N3O2S and a molecular weight of 501.70 g/mol. Its IUPAC name is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea
• PubChem CID: 100764227
• Molecular Formula: C30H35N3O2S
• Molecular Weight: 501.70 g/mol
• Exact Mass: 501.24
• IUPAC Name: 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea
• SMILES: C[C@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C30H35N3O2S/c1-21(22-10-14-27(15-11-22)33-16-18-35-19-17-33)31-29(36)32-26-7-5-6-24(20-26)28(34)23-8-12-25(13-9-23)30(2,3)4/h5-15,20-21H,16-19H2,1-4H3,(H2,31,32,36)/t21-/m0/s1
• InChIKey: MTNGVPWILBXFSD-NRFANRHFSA-N
• XLogP: 6.10
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.70
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea?

The IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea (CID 100764227) is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea.

What is the SMILES notation for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea?

The canonical SMILES for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea is C[C@H](NC(=S)Nc1cccc(C(=O)c2ccc(C(C)(C)C)cc2)c1)c1ccc(N2CCOCC2)cc1.

What is the InChIKey of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea?

The InChIKey is MTNGVPWILBXFSD-NRFANRHFSA-N. The full InChI is InChI=1S/C30H35N3O2S/c1-21(22-10-14-27(15-11-22)33-16-18-35-19-17-33)31-29(36)32-26-7-5-6-24(20-26)28(34)23-8-12-25(13-9-23)30(2,3)4/h5-15,20-21H,16-19H2,1-4H3,(H2,31,32,36)/t21-/m0/s1.

What are the key properties of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea?

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea has a molecular weight of 501.70 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]thiourea is sourced from PubChem (CID 100764227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).