5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline

C14H15IN2S — CID 10451779

IUPAC5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
SMILESCNCc1ccccc1Sc1ccc(I)cc1N
InChIInChI=1S/C14H15IN2S/c1-17-9-10-4-2-3-5-13(10)18-14-7-6-11(15)8-12(14)16/h2-8,17H,9,16H2,1H3
InChIKeyCWUIGDTZNNNLBE-UHFFFAOYSA-N
MW370.26 g/mol
LogP3.74
Rot. Bonds4

About 5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline

5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline (PubChem CID 10451779) has the molecular formula C14H15IN2S and a molecular weight of 370.26 g/mol. Its IUPAC name is 5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline.

Molecular Properties

Compound Name5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
PubChem CID10451779
Molecular FormulaC14H15IN2S
Molecular Weight370.26 g/mol
Exact Mass370.00
IUPAC Name5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
SMILESCNCc1ccccc1Sc1ccc(I)cc1N
InChIInChI=1S/C14H15IN2S/c1-17-9-10-4-2-3-5-13(10)18-14-7-6-11(15)8-12(14)16/h2-8,17H,9,16H2,1H3
InChIKeyCWUIGDTZNNNLBE-UHFFFAOYSA-N
XLogP3.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 53.74
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline?
The IUPAC name of 5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline (CID 10451779) is 5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline.
What is the SMILES notation for 5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline?
The canonical SMILES for 5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline is CNCc1ccccc1Sc1ccc(I)cc1N.
What is the InChIKey of 5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline?
The InChIKey is CWUIGDTZNNNLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2S/c1-17-9-10-4-2-3-5-13(10)18-14-7-6-11(15)8-12(14)16/h2-8,17H,9,16H2,1H3.
What are the key properties of 5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline?
5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline has a molecular weight of 370.26 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[2-(methylaminomethyl)phenyl]sulfanylaniline is sourced from PubChem (CID 10451779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).