2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline

C15H17N3O2S — CID 134935246

IUPAC2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline
SMILESCOc1cccc(OC)c1N/N=N/CSc1ccccc1
InChIInChI=1S/C15H17N3O2S/c1-19-13-9-6-10-14(20-2)15(13)17-18-16-11-21-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3,(H,16,17)
InChIKeyPJYJOPKMGFSOME-UHFFFAOYSA-N
MW303.39 g/mol
LogP4.23
Rot. Bonds7

About 2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline

2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline (PubChem CID 134935246) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline.

Molecular Properties

Compound Name2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline
PubChem CID134935246
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline
SMILESCOc1cccc(OC)c1N/N=N/CSc1ccccc1
InChIInChI=1S/C15H17N3O2S/c1-19-13-9-6-10-14(20-2)15(13)17-18-16-11-21-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3,(H,16,17)
InChIKeyPJYJOPKMGFSOME-UHFFFAOYSA-N
XLogP4.23
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline
CID 12707723
1-methoxy-2-(2-phenylsulfanylethyl)benzene
CID 101404831
N-(2-cyano-6-methoxyphenyl)-2-phenylsulfanylacetamide
CID 107467897
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373816
1-[2-(2-methoxyphenyl)propyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372596
1-[4-methoxy-3-(2-phenylsulfanylethoxy)phenyl]-N-methylmethanamine
CID 79214023
1-(2-methoxyphenyl)-N-methyl-3-phenylsulfanylpropan-2-amine
CID 65142417
1-(2-fluoro-3-methoxyphenyl)-2-phenylsulfanylethanone
CID 82808492
1-(2-methoxyphenyl)-2-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111033043
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 65021993
1-(2-methoxyphenyl)-3-phenylsulfanylpropan-2-ol
CID 65142108
2-methoxy-5-methyl-N-(2-phenylsulfanylethyl)aniline
CID 79213571

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline?
The IUPAC name of 2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline (CID 134935246) is 2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline.
What is the SMILES notation for 2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline?
The canonical SMILES for 2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline is COc1cccc(OC)c1N/N=N/CSc1ccccc1.
What is the InChIKey of 2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline?
The InChIKey is PJYJOPKMGFSOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-19-13-9-6-10-14(20-2)15(13)17-18-16-11-21-12-7-4-3-5-8-12/h3-10H,11H2,1-2H3,(H,16,17).
What are the key properties of 2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline?
2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline has a molecular weight of 303.39 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-N-[(E)-phenylsulfanylmethyldiazenyl]aniline is sourced from PubChem (CID 134935246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).