4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C26H29F3N4O2S — CID 88561421

IUPAC4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCCNCc1ccc(OCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1
InChIInChI=1S/C26H29F3N4O2S/c1-4-12-31-17-18-6-10-21(11-7-18)35-14-5-13-32-24(36)33(23(34)25(32,2)3)20-9-8-19(16-30)22(15-20)26(27,28)29/h6-11,15,31H,4-5,12-14,17H2,1-3H3
InChIKeyGGVLXJWVVBNOFQ-UHFFFAOYSA-N
MW518.61 g/mol
LogP5.26
Rot. Bonds10

About 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 88561421) has the molecular formula C26H29F3N4O2S and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID88561421
Molecular FormulaC26H29F3N4O2S
Molecular Weight518.61 g/mol
Exact Mass518.20
IUPAC Name4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCCCNCc1ccc(OCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1
InChIInChI=1S/C26H29F3N4O2S/c1-4-12-31-17-18-6-10-21(11-7-18)35-14-5-13-32-24(36)33(23(34)25(32,2)3)20-9-8-19(16-30)22(15-20)26(27,28)29/h6-11,15,31H,4-5,12-14,17H2,1-3H3
InChIKeyGGVLXJWVVBNOFQ-UHFFFAOYSA-N
XLogP5.26
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 88561421) is 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CCCNCc1ccc(OCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1.
What is the InChIKey of 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is GGVLXJWVVBNOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2S/c1-4-12-31-17-18-6-10-21(11-7-18)35-14-5-13-32-24(36)33(23(34)25(32,2)3)20-9-8-19(16-30)22(15-20)26(27,28)29/h6-11,15,31H,4-5,12-14,17H2,1-3H3.
What are the key properties of 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 518.61 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-5-oxo-3-[3-[4-(propylaminomethyl)phenoxy]propyl]-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 88561421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).