(1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea

C28H22F3N5S2 — CID 15952885

About (1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea

(1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea (PubChem CID 15952885) has the molecular formula C28H22F3N5S2 and a molecular weight of 549.65 g/mol. Its IUPAC name is (1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea.

Molecular Properties

• Compound Name: (1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea
• PubChem CID: 15952885
• Molecular Formula: C28H22F3N5S2
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.13
• IUPAC Name: (1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea
• SMILES: Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)/C(=N/C(=S)Nc3ccccc3)C23CCC3)cc1
• InChI: InChI=1S/C28H22F3N5S2/c1-18-8-11-21(12-9-18)36-26(38)35(22-13-10-19(17-32)23(16-22)28(29,30)31)24(27(36)14-5-15-27)34-25(37)33-20-6-3-2-4-7-20/h2-4,6-13,16H,5,14-15H2,1H3,(H,33,37)/b34-24+
• InChIKey: WECDBLKWXFEYMF-JGRMKTMXSA-N
• XLogP: 7.22
• TPSA: 54.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea?

The IUPAC name of (1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea (CID 15952885) is (1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea.

What is the SMILES notation for (1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea?

The canonical SMILES for (1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea is Cc1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)/C(=N/C(=S)Nc3ccccc3)C23CCC3)cc1.

What is the InChIKey of (1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea?

The InChIKey is WECDBLKWXFEYMF-JGRMKTMXSA-N. The full InChI is InChI=1S/C28H22F3N5S2/c1-18-8-11-21(12-9-18)36-26(38)35(22-13-10-19(17-32)23(16-22)28(29,30)31)24(27(36)14-5-15-27)34-25(37)33-20-6-3-2-4-7-20/h2-4,6-13,16H,5,14-15H2,1H3,(H,33,37)/b34-24+.

What are the key properties of (1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea?

(1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea has a molecular weight of 549.65 g/mol, XLogP of 7.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1E)-1-[7-[4-cyano-3-(trifluoromethyl)phenyl]-5-(4-methylphenyl)-6-sulfanylidene-5,7-diazaspiro[3.4]octan-8-ylidene]-3-phenylthiourea is sourced from PubChem (CID 15952885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).