4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine

C13H13IN2S — CID 66066450

IUPAC4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
SMILESCSc1ccc(Nc2ccc(I)cc2N)cc1
InChIInChI=1S/C13H13IN2S/c1-17-11-5-3-10(4-6-11)16-13-7-2-9(14)8-12(13)15/h2-8,16H,15H2,1H3
InChIKeyUOUFFNQDERZHIE-UHFFFAOYSA-N
MW356.23 g/mol
LogP4.34
Rot. Bonds3

About 4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine

4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine (PubChem CID 66066450) has the molecular formula C13H13IN2S and a molecular weight of 356.23 g/mol. Its IUPAC name is 4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
PubChem CID66066450
Molecular FormulaC13H13IN2S
Molecular Weight356.23 g/mol
Exact Mass355.98
IUPAC Name4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
SMILESCSc1ccc(Nc2ccc(I)cc2N)cc1
InChIInChI=1S/C13H13IN2S/c1-17-11-5-3-10(4-6-11)16-13-7-2-9(14)8-12(13)15/h2-8,16H,15H2,1H3
InChIKeyUOUFFNQDERZHIE-UHFFFAOYSA-N
XLogP4.34
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.23
LogP ≤ 54.34
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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Related Compounds

4-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 29066750
4-iodo-1-N-(4-methylsulfonylphenyl)benzene-1,2-diamine
CID 66066064
4-chloro-5-fluoro-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 66078362
ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
CID 61306674
1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine
CID 114261880
2-methyl-4-N-(4-methylsulfanylphenyl)benzene-1,4-diamine
CID 43436265
4-(2-amino-4-iodoanilino)benzene-1,2-dicarbonitrile
CID 107787081
1-N-(6-chloro-3-pyridinyl)-4-iodobenzene-1,2-diamine
CID 156571441
5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione
CID 66066254
4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
CID 66066255
1-N-(4-ethylsulfanylphenyl)-4-fluorobenzene-1,2-diamine
CID 115124716
1-N-(1-ethylpyrazol-4-yl)-4-iodobenzene-1,2-diamine
CID 156571539

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine?
The IUPAC name of 4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine (CID 66066450) is 4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine?
The canonical SMILES for 4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine is CSc1ccc(Nc2ccc(I)cc2N)cc1.
What is the InChIKey of 4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine?
The InChIKey is UOUFFNQDERZHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2S/c1-17-11-5-3-10(4-6-11)16-13-7-2-9(14)8-12(13)15/h2-8,16H,15H2,1H3.
What are the key properties of 4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine?
4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine has a molecular weight of 356.23 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 66066450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).