1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea

C22H36ClFN2O2SSi — CID 89204464

About 1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea

1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea (PubChem CID 89204464) has the molecular formula C22H36ClFN2O2SSi and a molecular weight of 475.15 g/mol. Its IUPAC name is 1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
• PubChem CID: 89204464
• Molecular Formula: C22H36ClFN2O2SSi
• Molecular Weight: 475.15 g/mol
• Exact Mass: 474.19
• IUPAC Name: 1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea
• SMILES: C=CC[C@](C)(C(S)CO[Si](C)(C)C(C)(C)C)N(C)C(=O)NCc1cccc(F)c1Cl
• InChI: InChI=1S/C22H36ClFN2O2SSi/c1-9-13-22(5,18(29)15-28-30(7,8)21(2,3)4)26(6)20(27)25-14-16-11-10-12-17(24)19(16)23/h9-12,18,29H,1,13-15H2,2-8H3,(H,25,27)/t18?,22-/m1/s1
• InChIKey: VUDPXOYBNJHKDE-LMNIDFBRSA-N
• XLogP: 6.28
• TPSA: 41.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.15
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?

The IUPAC name of 1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea (CID 89204464) is 1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea.

What is the SMILES notation for 1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?

The canonical SMILES for 1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea is C=CC[C@](C)(C(S)CO[Si](C)(C)C(C)(C)C)N(C)C(=O)NCc1cccc(F)c1Cl.

What is the InChIKey of 1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?

The InChIKey is VUDPXOYBNJHKDE-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H36ClFN2O2SSi/c1-9-13-22(5,18(29)15-28-30(7,8)21(2,3)4)26(6)20(27)25-14-16-11-10-12-17(24)19(16)23/h9-12,18,29H,1,13-15H2,2-8H3,(H,25,27)/t18?,22-/m1/s1.

What are the key properties of 1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea?

1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea has a molecular weight of 475.15 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-1-[tert-butyl(dimethyl)silyl]oxy-3-methyl-2-sulfanylhex-5-en-3-yl]-3-[(2-chloro-3-fluorophenyl)methyl]-1-methylurea is sourced from PubChem (CID 89204464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).