1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea

C32H39N3OS — CID 100712949

About 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea (PubChem CID 100712949) has the molecular formula C32H39N3OS and a molecular weight of 513.75 g/mol. Its IUPAC name is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
• PubChem CID: 100712949
• Molecular Formula: C32H39N3OS
• Molecular Weight: 513.75 g/mol
• Exact Mass: 513.28
• IUPAC Name: 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea
• SMILES: CC1CCN(c2ccc([C@H](C)NC(=S)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)CC1
• InChI: InChI=1S/C32H39N3OS/c1-22-17-19-35(20-18-22)29-15-11-24(12-16-29)23(2)33-31(37)34-28-8-6-7-26(21-28)30(36)25-9-13-27(14-10-25)32(3,4)5/h6-16,21-23H,17-20H2,1-5H3,(H2,33,34,37)/t23-/m0/s1
• InChIKey: XXMWOHNTYKGUNK-QHCPKHFHSA-N
• XLogP: 7.50
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.75
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea?

The IUPAC name of 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea (CID 100712949) is 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea.

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

The canonical SMILES for 1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea is CC1CCN(c2ccc([C@H](C)NC(=S)Nc3cccc(C(=O)c4ccc(C(C)(C)C)cc4)c3)cc2)CC1.

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

The InChIKey is XXMWOHNTYKGUNK-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H39N3OS/c1-22-17-19-35(20-18-22)29-15-11-24(12-16-29)23(2)33-31(37)34-28-8-6-7-26(21-28)30(36)25-9-13-27(14-10-25)32(3,4)5/h6-16,21-23H,17-20H2,1-5H3,(H2,33,34,37)/t23-/m0/s1.

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

1-[3-(4-tert-butylbenzoyl)phenyl]-3-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea has a molecular weight of 513.75 g/mol, XLogP of 7.50, 6 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-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]thiourea is sourced from PubChem (CID 100712949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).