(5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one

C22H21F3N2O2S — CID 126083998

About (5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one

(5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one (PubChem CID 126083998) has the molecular formula C22H21F3N2O2S and a molecular weight of 434.48 g/mol. Its IUPAC name is (5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one
• PubChem CID: 126083998
• Molecular Formula: C22H21F3N2O2S
• Molecular Weight: 434.48 g/mol
• Exact Mass: 434.13
• IUPAC Name: (5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one
• SMILES: CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C22H21F3N2O2S/c1-26-18(20(28)27(21(26)30)16-8-3-2-4-9-16)13-17-10-11-19(29-17)14-6-5-7-15(12-14)22(23,24)25/h5-7,10-13,16H,2-4,8-9H2,1H3/b18-13-
• InChIKey: GEPJQPVHRJSGIF-AQTBWJFISA-N
• XLogP: 5.70
• TPSA: 36.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.48
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one?

The IUPAC name of (5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one (CID 126083998) is (5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one.

What is the SMILES notation for (5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one?

The canonical SMILES for (5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one is CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1.

What is the InChIKey of (5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one?

The InChIKey is GEPJQPVHRJSGIF-AQTBWJFISA-N. The full InChI is InChI=1S/C22H21F3N2O2S/c1-26-18(20(28)27(21(26)30)16-8-3-2-4-9-16)13-17-10-11-19(29-17)14-6-5-7-15(12-14)22(23,24)25/h5-7,10-13,16H,2-4,8-9H2,1H3/b18-13-.

What are the key properties of (5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one?

(5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one has a molecular weight of 434.48 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-cyclohexyl-1-methyl-2-sulfanylidene-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]imidazolidin-4-one is sourced from PubChem (CID 126083998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).