4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid

C23H28F3N5O2S2 — CID 87999114

About 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid

4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid (PubChem CID 87999114) has the molecular formula C23H28F3N5O2S2 and a molecular weight of 527.64 g/mol. Its IUPAC name is 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid.

Molecular Properties

• Compound Name: 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid
• PubChem CID: 87999114
• Molecular Formula: C23H28F3N5O2S2
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.16
• IUPAC Name: 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCN1CCCN(C(=O)S)CC1
• InChI: InChI=1S/C23H28F3N5O2S2/c1-22(2)19(32)31(17-7-6-16(15-27)18(14-17)23(24,25)26)20(34)30(22)11-4-3-8-28-9-5-10-29(13-12-28)21(33)35/h6-7,14H,3-5,8-13H2,1-2H3,(H,33,35)
• InChIKey: GDKALJXYZRCFTP-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 70.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid?

The IUPAC name of 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid (CID 87999114) is 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid.

What is the SMILES notation for 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid?

The canonical SMILES for 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCN1CCCN(C(=O)S)CC1.

What is the InChIKey of 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid?

The InChIKey is GDKALJXYZRCFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O2S2/c1-22(2)19(32)31(17-7-6-16(15-27)18(14-17)23(24,25)26)20(34)30(22)11-4-3-8-28-9-5-10-29(13-12-28)21(33)35/h6-7,14H,3-5,8-13H2,1-2H3,(H,33,35).

What are the key properties of 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid?

4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid has a molecular weight of 527.64 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]butyl]-1,4-diazepane-1-carbothioic S-acid is sourced from PubChem (CID 87999114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).