2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline

C15H17IN2S — CID 11859067

IUPAC2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline
SMILESCN(C)Cc1ccccc1Sc1cc([123I])ccc1N
InChIInChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-9-12(16)7-8-13(15)17/h3-9H,10,17H2,1-2H3/i16-4
InChIKeyABUPLMQWBXTJQL-KIWWSDKQSA-N
MW380.29 g/mol
LogP4.09
Rot. Bonds4

About 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline

2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline (PubChem CID 11859067) has the molecular formula C15H17IN2S and a molecular weight of 380.29 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline
PubChem CID11859067
Molecular FormulaC15H17IN2S
Molecular Weight380.29 g/mol
Exact Mass380.02
IUPAC Name2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline
SMILESCN(C)Cc1ccccc1Sc1cc([123I])ccc1N
InChIInChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-9-12(16)7-8-13(15)17/h3-9H,10,17H2,1-2H3/i16-4
InChIKeyABUPLMQWBXTJQL-KIWWSDKQSA-N
XLogP4.09
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.29
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
[3-amino-4-[2-[(dimethylamino)methyl]phenyl]sulfanylphenyl]methanol;oxalic acid
CID 146079399
4-[2-[(dimethylamino)methyl]phenyl]sulfanyl-3-(trifluoromethyl)benzenethiol
CID 171976740
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
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-iodo-5-methylphenol
CID 20817904
1-[2-(1H-indol-3-ylsulfanyl)phenyl]-N,N-dimethylmethanamine
CID 11818392
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
1-[2-(3,4-dimethoxyphenyl)sulfanylphenyl]-N,N-dimethylmethanamine chloride
CID 53313584

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline (CID 11859067) is 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline is CN(C)Cc1ccccc1Sc1cc([123I])ccc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline?
The InChIKey is ABUPLMQWBXTJQL-KIWWSDKQSA-N. The full InChI is InChI=1S/C15H17IN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-9-12(16)7-8-13(15)17/h3-9H,10,17H2,1-2H3/i16-4.
What are the key properties of 2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline?
2-[2-[(dimethylamino)methyl]phenyl]sulfanyl-4-(123I)iodo(123I)aniline has a molecular weight of 380.29 g/mol, XLogP of 4.09, 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-4-(123I)iodo(123I)aniline is sourced from PubChem (CID 11859067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).