(4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

C24H24BrClN4S2 — CID 100516497

About (4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione

(4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100516497) has the molecular formula C24H24BrClN4S2 and a molecular weight of 547.98 g/mol. Its IUPAC name is (4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100516497
• Molecular Formula: C24H24BrClN4S2
• Molecular Weight: 547.98 g/mol
• Exact Mass: 546.03
• IUPAC Name: (4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cc(Br)cs3)cc2Cl)CC1
• InChI: InChI=1S/C24H24BrClN4S2/c1-15-7-10-29(11-8-15)20-6-5-17(13-18(20)26)30-23(21-12-16(25)14-32-21)22(28-24(30)31)19-4-2-3-9-27-19/h2-6,9,12-15,22-23H,7-8,10-11H2,1H3,(H,28,31)/t22-,23-/m1/s1
• InChIKey: FHTTUNTVDVPWKK-DHIUTWEWSA-N
• XLogP: 6.97
• TPSA: 31.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.98
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione (CID 100516497) is (4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is CC1CCN(c2ccc(N3C(=S)N[C@H](c4ccccn4)[C@H]3c3cc(Br)cs3)cc2Cl)CC1.

What is the InChIKey of (4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is FHTTUNTVDVPWKK-DHIUTWEWSA-N. The full InChI is InChI=1S/C24H24BrClN4S2/c1-15-7-10-29(11-8-15)20-6-5-17(13-18(20)26)30-23(21-12-16(25)14-32-21)22(28-24(30)31)19-4-2-3-9-27-19/h2-6,9,12-15,22-23H,7-8,10-11H2,1H3,(H,28,31)/t22-,23-/m1/s1.

What are the key properties of (4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione?

(4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 547.98 g/mol, XLogP of 6.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-5-(4-bromothiophen-2-yl)-1-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100516497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).