1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea

C₂₇H₂₇N₂O₂PS₂ — CID 118687923

About 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea

1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea (PubChem CID 118687923) has the molecular formula C₂₇H₂₇N₂O₂PS₂ and a molecular weight of 506.63 g/mol. Its IUPAC name is 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea.

Molecular Properties

• Compound Name: 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea
• PubChem CID: 118687923
• Molecular Formula: C₂₇H₂₇N₂O₂PS₂
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.13
• IUPAC Name: 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea
• SMILES: Cc1ccc(S(=O)(=O)NC(=S)N[C@H](C)C2=C(P(c3ccccc3)c3ccccc3)C=CC2)cc1
• InChI: InChI=1S/C27H27N2O2PS2/c1-20-16-18-24(19-17-20)34(30,31)29-27(33)28-21(2)25-14-9-15-26(25)32(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-13,15-19,21H,14H2,1-2H3,(H2,28,29,33)/t21-/m1/s1
• InChIKey: VUIIVLPIKIHPMY-OAQYLSRUSA-N
• XLogP: 4.88
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea?

The IUPAC name of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea (CID 118687923) is 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea.

What is the SMILES notation for 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea?

The canonical SMILES for 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea is Cc1ccc(S(=O)(=O)NC(=S)N[C@H](C)C2=C(P(c3ccccc3)c3ccccc3)C=CC2)cc1.

What is the InChIKey of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea?

The InChIKey is VUIIVLPIKIHPMY-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27N2O2PS2/c1-20-16-18-24(19-17-20)34(30,31)29-27(33)28-21(2)25-14-9-15-26(25)32(22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-13,15-19,21H,14H2,1-2H3,(H2,28,29,33)/t21-/m1/s1.

What are the key properties of 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea?

1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea has a molecular weight of 506.63 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-(4-methylphenyl)sulfonylthiourea is sourced from PubChem (CID 118687923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118687923 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.