1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea

C22H28BrN3S — CID 100716782

About 1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea

1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (PubChem CID 100716782) has the molecular formula C22H28BrN3S and a molecular weight of 446.46 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.

Molecular Properties

• Compound Name: 1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
• PubChem CID: 100716782
• Molecular Formula: C22H28BrN3S
• Molecular Weight: 446.46 g/mol
• Exact Mass: 445.12
• IUPAC Name: 1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea
• SMILES: Cc1cc(NC(=S)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)ccc1Br
• InChI: InChI=1S/C22H28BrN3S/c1-15-5-4-12-26(14-15)20-9-6-18(7-10-20)17(3)24-22(27)25-19-8-11-21(23)16(2)13-19/h6-11,13,15,17H,4-5,12,14H2,1-3H3,(H2,24,25,27)/t15-,17-/m1/s1
• InChIKey: BOKWGPPQOUOEHD-NVXWUHKLSA-N
• XLogP: 6.04
• 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	446.46
LogP ≤ 5	6.04
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-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea?

The IUPAC name of 1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea (CID 100716782) is 1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea.

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

The canonical SMILES for 1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is Cc1cc(NC(=S)N[C@H](C)c2ccc(N3CCC[C@@H](C)C3)cc2)ccc1Br.

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

The InChIKey is BOKWGPPQOUOEHD-NVXWUHKLSA-N. The full InChI is InChI=1S/C22H28BrN3S/c1-15-5-4-12-26(14-15)20-9-6-18(7-10-20)17(3)24-22(27)25-19-8-11-21(23)16(2)13-19/h6-11,13,15,17H,4-5,12,14H2,1-3H3,(H2,24,25,27)/t15-,17-/m1/s1.

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

1-(4-bromo-3-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea has a molecular weight of 446.46 g/mol, XLogP of 6.04, 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-methylphenyl)-3-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]thiourea is sourced from PubChem (CID 100716782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).