2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline

C15H17IN2S — CID 71717939

IUPAC2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline
SMILESCN(C)Cc1cc(I)ccc1Sc1ccccc1N
InChIInChI=1S/C15H17IN2S/c1-18(2)10-11-9-12(16)7-8-14(11)19-15-6-4-3-5-13(15)17/h3-9H,10,17H2,1-2H3
InChIKeyGTPAPSXOSQWTAV-UHFFFAOYSA-N
MW384.29 g/mol
LogP4.09
Rot. Bonds4

About 2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline

2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline (PubChem CID 71717939) has the molecular formula C15H17IN2S and a molecular weight of 384.29 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline
PubChem CID71717939
Molecular FormulaC15H17IN2S
Molecular Weight384.29 g/mol
Exact Mass384.02
IUPAC Name2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline
SMILESCN(C)Cc1cc(I)ccc1Sc1ccccc1N
InChIInChI=1S/C15H17IN2S/c1-18(2)10-11-9-12(16)7-8-14(11)19-15-6-4-3-5-13(15)17/h3-9H,10,17H2,1-2H3
InChIKeyGTPAPSXOSQWTAV-UHFFFAOYSA-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 ≤ 500384.29
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

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
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
3-Amino-4-(2-((dimethylamino)methyl)-4-fluorophenylthio)benzonitrile
CID 44440502
2-(2-Dimethylaminomethyl-phenylsulfanyl)-5-fluoromethyl-phenylamine
CID 10017115

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline (CID 71717939) is 2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline is CN(C)Cc1cc(I)ccc1Sc1ccccc1N.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline?
The InChIKey is GTPAPSXOSQWTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IN2S/c1-18(2)10-11-9-12(16)7-8-14(11)19-15-6-4-3-5-13(15)17/h3-9H,10,17H2,1-2H3.
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline?
2-[2-[(dimethylamino)methyl]-4-iodophenyl]sulfanylaniline has a molecular weight of 384.29 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]-4-iodophenyl]sulfanylaniline is sourced from PubChem (CID 71717939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).