1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea

C21H26BrN3S — CID 125048200

About 1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea

1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (PubChem CID 125048200) has the molecular formula C21H26BrN3S and a molecular weight of 432.43 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
• PubChem CID: 125048200
• Molecular Formula: C21H26BrN3S
• Molecular Weight: 432.43 g/mol
• Exact Mass: 431.10
• IUPAC Name: 1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
• SMILES: C[C@H]1CCCN(c2ccc([C@@H](C)NC(=S)Nc3ccc(Br)cc3)cc2)C1
• InChI: InChI=1S/C21H26BrN3S/c1-15-4-3-13-25(14-15)20-11-5-17(6-12-20)16(2)23-21(26)24-19-9-7-18(22)8-10-19/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,23,24,26)/t15-,16+/m0/s1
• InChIKey: JJDXLSQNYLAILV-JKSUJKDBSA-N
• XLogP: 5.73
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.43
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?

The IUPAC name of 1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (CID 125048200) is 1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.

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

The canonical SMILES for 1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is C[C@H]1CCCN(c2ccc([C@@H](C)NC(=S)Nc3ccc(Br)cc3)cc2)C1.

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

The InChIKey is JJDXLSQNYLAILV-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H26BrN3S/c1-15-4-3-13-25(14-15)20-11-5-17(6-12-20)16(2)23-21(26)24-19-9-7-18(22)8-10-19/h5-12,15-16H,3-4,13-14H2,1-2H3,(H2,23,24,26)/t15-,16+/m0/s1.

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

1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea has a molecular weight of 432.43 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-3-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is sourced from PubChem (CID 125048200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).