1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea

C21H25BrClN3S — CID 125048165

About 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea

1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (PubChem CID 125048165) has the molecular formula C21H25BrClN3S and a molecular weight of 466.88 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
• PubChem CID: 125048165
• Molecular Formula: C21H25BrClN3S
• Molecular Weight: 466.88 g/mol
• Exact Mass: 465.06
• IUPAC Name: 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
• SMILES: C[C@H]1CCCN(c2ccc([C@H](C)NC(=S)Nc3ccc(Br)c(Cl)c3)cc2)C1
• InChI: InChI=1S/C21H25BrClN3S/c1-14-4-3-11-26(13-14)18-8-5-16(6-9-18)15(2)24-21(27)25-17-7-10-19(22)20(23)12-17/h5-10,12,14-15H,3-4,11,13H2,1-2H3,(H2,24,25,27)/t14-,15-/m0/s1
• InChIKey: HRIJWSUGVKTIEN-GJZGRUSLSA-N
• XLogP: 6.39
• TPSA: 27.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.88
LogP ≤ 5	6.39
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-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?

The IUPAC name of 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (CID 125048165) is 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.

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

The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is C[C@H]1CCCN(c2ccc([C@H](C)NC(=S)Nc3ccc(Br)c(Cl)c3)cc2)C1.

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

The InChIKey is HRIJWSUGVKTIEN-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H25BrClN3S/c1-14-4-3-11-26(13-14)18-8-5-16(6-9-18)15(2)24-21(27)25-17-7-10-19(22)20(23)12-17/h5-10,12,14-15H,3-4,11,13H2,1-2H3,(H2,24,25,27)/t14-,15-/m0/s1.

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

1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea has a molecular weight of 466.88 g/mol, XLogP of 6.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromo-3-chlorophenyl)-3-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is sourced from PubChem (CID 125048165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).