4-(methylaminosulfanyl)benzoyl azide

C8H8N4OS — CID 169189363

IUPAC4-(methylaminosulfanyl)benzoyl azide
SMILESCNSc1ccc(C(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C8H8N4OS/c1-10-14-7-4-2-6(3-5-7)8(13)11-12-9/h2-5,10H,1H3
InChIKeyAZPFYVBKGXGCSO-UHFFFAOYSA-N
MW208.25 g/mol
LogP2.36
Rot. Bonds3

About 4-(methylaminosulfanyl)benzoyl azide

4-(methylaminosulfanyl)benzoyl azide (PubChem CID 169189363) has the molecular formula C8H8N4OS and a molecular weight of 208.25 g/mol. Its IUPAC name is 4-(methylaminosulfanyl)benzoyl azide.

Molecular Properties

Compound Name4-(methylaminosulfanyl)benzoyl azide
PubChem CID169189363
Molecular FormulaC8H8N4OS
Molecular Weight208.25 g/mol
Exact Mass208.04
IUPAC Name4-(methylaminosulfanyl)benzoyl azide
SMILESCNSc1ccc(C(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C8H8N4OS/c1-10-14-7-4-2-6(3-5-7)8(13)11-12-9/h2-5,10H,1H3
InChIKeyAZPFYVBKGXGCSO-UHFFFAOYSA-N
XLogP2.36
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(methylaminosulfanyl)benzoyl azide?
The IUPAC name of 4-(methylaminosulfanyl)benzoyl azide (CID 169189363) is 4-(methylaminosulfanyl)benzoyl azide.
What is the SMILES notation for 4-(methylaminosulfanyl)benzoyl azide?
The canonical SMILES for 4-(methylaminosulfanyl)benzoyl azide is CNSc1ccc(C(=O)N=[N+]=[N-])cc1.
What is the InChIKey of 4-(methylaminosulfanyl)benzoyl azide?
The InChIKey is AZPFYVBKGXGCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4OS/c1-10-14-7-4-2-6(3-5-7)8(13)11-12-9/h2-5,10H,1H3.
What are the key properties of 4-(methylaminosulfanyl)benzoyl azide?
4-(methylaminosulfanyl)benzoyl azide has a molecular weight of 208.25 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminosulfanyl)benzoyl azide is sourced from PubChem (CID 169189363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).