5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile

C16H16FN3S — CID 58632315

IUPAC5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile
SMILESCN(C)Cc1cc([18F])c(C#N)cc1Sc1ccccc1N
InChIInChI=1S/C16H16FN3S/c1-20(2)10-12-7-13(17)11(9-18)8-16(12)21-15-6-4-3-5-14(15)19/h3-8H,10,19H2,1-2H3/i17-1
InChIKeyPXVMDFXIMOTGBE-SJPDSGJFSA-N
MW300.39 g/mol
LogP3.49
Rot. Bonds4

About 5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile

5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile (PubChem CID 58632315) has the molecular formula C16H16FN3S and a molecular weight of 300.39 g/mol. Its IUPAC name is 5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile.

Molecular Properties

Compound Name5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile
PubChem CID58632315
Molecular FormulaC16H16FN3S
Molecular Weight300.39 g/mol
Exact Mass300.11
IUPAC Name5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile
SMILESCN(C)Cc1cc([18F])c(C#N)cc1Sc1ccccc1N
InChIInChI=1S/C16H16FN3S/c1-20(2)10-12-7-13(17)11(9-18)8-16(12)21-15-6-4-3-5-14(15)19/h3-8H,10,19H2,1-2H3/i17-1
InChIKeyPXVMDFXIMOTGBE-SJPDSGJFSA-N
XLogP3.49
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminophenyl)sulfanyl-4-chlorobenzonitrile
CID 63082288
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline
CID 11483535
5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline
CID 11266076
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline
CID 23572143
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline
CID 11859067
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
2-aminobenzenethiol;2-(2-aminophenyl)sulfanyl-4-(trifluoromethyl)benzonitrile
CID 67824195
[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid
CID 146079399
3-[(4-amino-N-methylanilino)methyl]-2-fluorobenzonitrile
CID 107118536
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile
CID 58625396
2-amino-3-[(2-fluorophenyl)methyl-methylamino]benzonitrile
CID 104716346

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile?
The IUPAC name of 5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile (CID 58632315) is 5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile.
What is the SMILES notation for 5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile?
The canonical SMILES for 5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile is CN(C)Cc1cc([18F])c(C#N)cc1Sc1ccccc1N.
What is the InChIKey of 5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile?
The InChIKey is PXVMDFXIMOTGBE-SJPDSGJFSA-N. The full InChI is InChI=1S/C16H16FN3S/c1-20(2)10-12-7-13(17)11(9-18)8-16(12)21-15-6-4-3-5-14(15)19/h3-8H,10,19H2,1-2H3/i17-1.
What are the key properties of 5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile?
5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile has a molecular weight of 300.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile is sourced from PubChem (CID 58632315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).