1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide

C21H15F3N4O2S — CID 164628941

IUPAC1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)CC1(C2)NC(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H15F3N4O2S/c1-26-17(29)11-2-3-12-8-20(9-14(12)6-11)18(30)28(19(31)27-20)15-5-4-13(10-25)16(7-15)21(22,23)24/h2-7H,8-9H2,1H3,(H,26,29)(H,27,31)
InChIKeyUPXGPACRTHMNQJ-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.70
Rot. Bonds2

About 1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide

1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide (PubChem CID 164628941) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is 1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide.

Molecular Properties

Compound Name1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
PubChem CID164628941
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide
SMILESCNC(=O)c1ccc2c(c1)CC1(C2)NC(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C21H15F3N4O2S/c1-26-17(29)11-2-3-12-8-20(9-14(12)6-11)18(30)28(19(31)27-20)15-5-4-13(10-25)16(7-15)21(22,23)24/h2-7H,8-9H2,1H3,(H,26,29)(H,27,31)
InChIKeyUPXGPACRTHMNQJ-UHFFFAOYSA-N
XLogP2.70
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluoro-N-methylbenzamide
CID 74222948
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-2-deuterio-N-methylbenzamide
CID 71604205
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-6-methylidene-8-oxo-5,7-diazaspiro[3.4]octan-5-yl]-N-methylbenzamide
CID 134374837
4-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 18704219
4-(8,8-dimethyl-2,4-dioxo-7,9-dioxa-1,3-diazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 139685194
4-(8-methyl-2-methylidene-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 139310735
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
11-[4-cyano-3-(trifluoromethyl)phenyl]-4-fluoro-N,8-dimethyl-10-oxo-12-sulfanylidene-1,11-diazatricyclo[6.4.3.02,7]pentadeca-2(7),3,5-triene-5-carboxamide
CID 123474590
4-[4-[(4-fluorophenyl)sulfanylmethyl]-4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 90768338
4-[7-[4-cyano-3-(trifluoromethyl)phenyl]-8-oxo-6-sulfanylidene-5,7-diazaspiro[3.4]octan-5-yl]-N-propan-2-ylbenzamide
CID 86280583
4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-6-methyl-4-oxo-2-sulfanylidene-1,3-diazonan-1-yl]-2-fluoro-N-methylbenzamide
CID 123591541

Frequently Asked Questions

What is the IUPAC name of 1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide?
The IUPAC name of 1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide (CID 164628941) is 1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide.
What is the SMILES notation for 1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide?
The canonical SMILES for 1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide is CNC(=O)c1ccc2c(c1)CC1(C2)NC(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of 1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide?
The InChIKey is UPXGPACRTHMNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c1-26-17(29)11-2-3-12-8-20(9-14(12)6-11)18(30)28(19(31)27-20)15-5-4-13(10-25)16(7-15)21(22,23)24/h2-7H,8-9H2,1H3,(H,26,29)(H,27,31).
What are the key properties of 1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide?
1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide has a molecular weight of 444.44 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[4-cyano-3-(trifluoromethyl)phenyl]-N-methyl-5'-oxo-2'-sulfanylidenespiro[1,3-dihydroindene-2,4'-imidazolidine]-5-carboxamide is sourced from PubChem (CID 164628941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).