(4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C21H20BrN3OS2 — CID 100596688

About (4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100596688) has the molecular formula C21H20BrN3OS2 and a molecular weight of 474.45 g/mol. Its IUPAC name is (4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100596688
• Molecular Formula: C21H20BrN3OS2
• Molecular Weight: 474.45 g/mol
• Exact Mass: 473.02
• IUPAC Name: (4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1
• InChI: InChI=1S/C21H20BrN3OS2/c1-13(2)26-15-8-6-14(7-9-15)25-20(17-10-11-18(22)28-17)19(24-21(25)27)16-5-3-4-12-23-16/h3-13,19-20H,1-2H3,(H,24,27)/t19-,20+/m0/s1
• InChIKey: WTPWKUBUJVWUSV-VQTJNVASSA-N
• XLogP: 5.87
• TPSA: 37.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.45
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100596688) is (4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is CC(C)Oc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2ccc(Br)s2)cc1.

What is the InChIKey of (4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is WTPWKUBUJVWUSV-VQTJNVASSA-N. The full InChI is InChI=1S/C21H20BrN3OS2/c1-13(2)26-15-8-6-14(7-9-15)25-20(17-10-11-18(22)28-17)19(24-21(25)27)16-5-3-4-12-23-16/h3-13,19-20H,1-2H3,(H,24,27)/t19-,20+/m0/s1.

What are the key properties of (4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 474.45 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S)-5-(5-bromothiophen-2-yl)-1-(4-propan-2-yloxyphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100596688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).