4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C18H16F3N5OS — CID 143197583

IUPAC4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1=CNC(N)C=C1
InChIInChI=1S/C18H16F3N5OS/c1-17(2)15(27)25(16(28)26(17)12-5-6-14(23)24-9-12)11-4-3-10(8-22)13(7-11)18(19,20)21/h3-7,9,14,24H,23H2,1-2H3
InChIKeyIVSYTKGORHETQO-UHFFFAOYSA-N
MW407.42 g/mol
LogP2.57
Rot. Bonds2

About 4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 143197583) has the molecular formula C18H16F3N5OS and a molecular weight of 407.42 g/mol. Its IUPAC name is 4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID143197583
Molecular FormulaC18H16F3N5OS
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC Name4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1=CNC(N)C=C1
InChIInChI=1S/C18H16F3N5OS/c1-17(2)15(27)25(16(28)26(17)12-5-6-14(23)24-9-12)11-4-3-10(8-22)13(7-11)18(19,20)21/h3-7,9,14,24H,23H2,1-2H3
InChIKeyIVSYTKGORHETQO-UHFFFAOYSA-N
XLogP2.57
TPSA85.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile 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-(4,4-dimethyl-5-oxo-3-phenyl-2-sulfanylideneimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 15952779
4-[4,4-dimethyl-3-(4-methylphenyl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile;ethane
CID 143332713
4-[3-(5-amino-4-chlorocyclohexa-1,5-dien-1-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 143197562
4-[3-(3,5-difluoro-4-hydroxyphenyl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 122423130
4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 11162285
4-[4,4-dimethyl-3-(2-methyl-4-oxo-3H-quinazolin-6-yl)-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 155091539
4-[4,4-dimethyl-5-oxo-3-(4-oxo-3H-quinazolin-6-yl)-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 136932179
4-[3-[4-[4-(1-iodoethoxy)phenyl]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 163929795
4-[3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)oxy]phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 74221108
ethyl 4-[3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]-2-fluorobenzoate
CID 129131554
4-[3-[4-(4-hydroxybutoxy)phenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169195282
4-[3-[4-[(3S,4R)-4-hydroxyoxolan-3-yl]oxyphenyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 118221653

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 143197583) is 4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1C1=CNC(N)C=C1.
What is the InChIKey of 4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is IVSYTKGORHETQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5OS/c1-17(2)15(27)25(16(28)26(17)12-5-6-14(23)24-9-12)11-4-3-10(8-22)13(7-11)18(19,20)21/h3-7,9,14,24H,23H2,1-2H3.
What are the key properties of 4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 407.42 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-1,2-dihydropyridin-5-yl)-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 143197583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).