tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate

C13H19IN2O2S — CID 89133118

IUPACtert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cc(N)ccc1SI)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19IN2O2S/c1-13(2,3)18-12(17)16(4)8-9-7-10(15)5-6-11(9)19-14/h5-7H,8,15H2,1-4H3
InChIKeyZKNYNLFNWSFPTO-UHFFFAOYSA-N
MW394.28 g/mol
LogP4.08
Rot. Bonds3

About tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate

tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate (PubChem CID 89133118) has the molecular formula C13H19IN2O2S and a molecular weight of 394.28 g/mol. Its IUPAC name is tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate
PubChem CID89133118
Molecular FormulaC13H19IN2O2S
Molecular Weight394.28 g/mol
Exact Mass394.02
IUPAC Nametert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1cc(N)ccc1SI)C(=O)OC(C)(C)C
InChIInChI=1S/C13H19IN2O2S/c1-13(2,3)18-12(17)16(4)8-9-7-10(15)5-6-11(9)19-14/h5-7H,8,15H2,1-4H3
InChIKeyZKNYNLFNWSFPTO-UHFFFAOYSA-N
XLogP4.08
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(5-amino-2-bromophenyl)methyl]-N-methylcarbamate
CID 59315049
tert-butyl N-[[5-amino-2-(trifluoromethoxy)phenyl]methyl]-N-methylcarbamate
CID 59315399
tert-butyl N-[(6-amino-1H-benzimidazol-2-yl)methyl]-N-methylcarbamate
CID 163397661
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-methylcarbamate
CID 10083475
methyl N-[(5-amino-2-chlorophenyl)methyl]-N-methylcarbamate
CID 43551425
tert-butyl N-[[5-amino-3-fluoro-2-(3-methoxypropoxy)phenyl]methyl]-N-methylcarbamate
CID 118101215
tert-butyl N-[[2-amino-3-(1H-pyrazol-5-yl)phenyl]methyl]-N-methylcarbamate
CID 123235376
tert-butyl N-methyl-N-[(2-methyl-4-nitrophenyl)methyl]carbamate;ethane
CID 143884589
tert-butyl N-[2-(4-amino-N-methylsulfanylanilino)ethyl]-N-methylcarbamate
CID 155431664
tert-butyl N-[(6-amino-3-pyridinyl)methyl]-N-methylcarbamate
CID 164526047
methyl 2-amino-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 58018330

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate (CID 89133118) is tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate is CN(Cc1cc(N)ccc1SI)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate?
The InChIKey is ZKNYNLFNWSFPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O2S/c1-13(2,3)18-12(17)16(4)8-9-7-10(15)5-6-11(9)19-14/h5-7H,8,15H2,1-4H3.
What are the key properties of tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate?
tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate has a molecular weight of 394.28 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5-amino-2-iodosulfanylphenyl)methyl]-N-methylcarbamate is sourced from PubChem (CID 89133118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).