5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline

C17H20N2S — CID 11266076

IUPAC5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline
SMILESC=Cc1ccc(Sc2ccccc2CN(C)[11CH3])c(N)c1
InChIInChI=1S/C17H20N2S/c1-4-13-9-10-17(15(18)11-13)20-16-8-6-5-7-14(16)12-19(2)3/h4-11H,1,12,18H2,2-3H3/i2-1
InChIKeyROARIPXQVCVHPS-JVVVGQRLSA-N
MW283.43 g/mol
LogP4.12
Rot. Bonds5

About 5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline

5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline (PubChem CID 11266076) has the molecular formula C17H20N2S and a molecular weight of 283.43 g/mol. Its IUPAC name is 5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline.

Molecular Properties

Compound Name5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline
PubChem CID11266076
Molecular FormulaC17H20N2S
Molecular Weight283.43 g/mol
Exact Mass283.15
IUPAC Name5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline
SMILESC=Cc1ccc(Sc2ccccc2CN(C)[11CH3])c(N)c1
InChIInChI=1S/C17H20N2S/c1-4-13-9-10-17(15(18)11-13)20-16-8-6-5-7-14(16)12-19(2)3/h4-11H,1,12,18H2,2-3H3/i2-1
InChIKeyROARIPXQVCVHPS-JVVVGQRLSA-N
XLogP4.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.43
LogP ≤ 54.12
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

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-5-(2-fluoroethyl)aniline
CID 11483535
[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid
CID 146079399
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline
CID 11859067
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-fluoro-5-isocyanoaniline
CID 23572143
1-[2-(2,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 596799
5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile
CID 58632315
4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol
CID 171976740
1-[2-(2,4-dichlorophenyl)sulfanylphenyl]-N,N-dimethylmethanamine;oxalic acid
CID 16641181
1-[2-[4-iodo-2-(methoxymethyl)phenyl]sulfanylphenyl]-N,N-dimethylmethanamine;potassiopotassium
CID 159573255
[2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid
CID 151842299
1-[2-(4-bromo-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 11014034
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783

Frequently Asked Questions

What is the IUPAC name of 5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline?
The IUPAC name of 5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline (CID 11266076) is 5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline.
What is the SMILES notation for 5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline?
The canonical SMILES for 5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline is C=Cc1ccc(Sc2ccccc2CN(C)[11CH3])c(N)c1.
What is the InChIKey of 5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline?
The InChIKey is ROARIPXQVCVHPS-JVVVGQRLSA-N. The full InChI is InChI=1S/C17H20N2S/c1-4-13-9-10-17(15(18)11-13)20-16-8-6-5-7-14(16)12-19(2)3/h4-11H,1,12,18H2,2-3H3/i2-1.
What are the key properties of 5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline?
5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline has a molecular weight of 283.43 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethenyl-2-[2-[[methyl((111C)methyl)amino]methyl]phenyl]sulfanyl(11C)aniline is sourced from PubChem (CID 11266076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).