2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline

C15H17FN2S — CID 10084793

IUPAC2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline
SMILESCN(C)Cc1ccccc1Sc1ccc([18F])cc1N
InChIInChI=1S/C15H17FN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3/i16-1
InChIKeyODXYYPIOITXURW-GKTGUEEDSA-N
MW275.38 g/mol
LogP3.62
Rot. Bonds4

About 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline (PubChem CID 10084793) has the molecular formula C15H17FN2S and a molecular weight of 275.38 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline
PubChem CID10084793
Molecular FormulaC15H17FN2S
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline
SMILESCN(C)Cc1ccccc1Sc1ccc([18F])cc1N
InChIInChI=1S/C15H17FN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3/i16-1
InChIKeyODXYYPIOITXURW-GKTGUEEDSA-N
XLogP3.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dasb
CID 10446567
N,N-dimethyl-2-(2-amino-4-fluorophenylthio)benzylamine
CID 10265481
2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-trifluoromethyl-phenylamine
CID 3302814
N,N-dimethyl-2-(2-amino-4-methylphenylthio)benzylamine
CID 10084648
5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-4-fluoro-phenylamine
CID 10403162
2-((2-((Dimethylamino)methyl)phenyl)thio)-5-iodophenylamine
CID 11740717
Benzonitrile, 3-amino-4-((2-((methylmethyl-11c-amino)methyl)phenyl)thio)-
CID 656408
5-Chloro-2-(2-dimethylaminomethyl-phenylsulfanyl)-phenylamine
CID 818024
2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-ethyl-phenylamine
CID 10062560
2-(2-((Dimethylamino)methyl)-4-fluorophenylthio)-5-methylbenzenamine
CID 23626085
Adam I-123
CID 44194561
5-Chloro-2-(2-((dimethylamino)methyl)-4-fluorophenylthio)benzenamine
CID 44440500

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline (CID 10084793) is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline is CN(C)Cc1ccccc1Sc1ccc([18F])cc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline?
The InChIKey is ODXYYPIOITXURW-GKTGUEEDSA-N. The full InChI is InChI=1S/C15H17FN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3/i16-1.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline?
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline has a molecular weight of 275.38 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(18F)fluoro(18F)aniline is sourced from PubChem (CID 10084793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).