2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate

C13H17N5O4S2 — CID 160582178

IUPAC2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate
SMILESCOS(=O)(=O)OCCN(C)c1ccc(/N=N/c2ncns2)c(C)c1
InChIInChI=1S/C13H17N5O4S2/c1-10-8-11(18(2)6-7-22-24(19,20)21-3)4-5-12(10)16-17-13-14-9-15-23-13/h4-5,8-9H,6-7H2,1-3H3/b17-16+
InChIKeyRBXRMNRUMXYTBD-WUKNDPDISA-N
MW371.44 g/mol
LogP2.61
Rot. Bonds8

About 2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate

2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate (PubChem CID 160582178) has the molecular formula C13H17N5O4S2 and a molecular weight of 371.44 g/mol. Its IUPAC name is 2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate.

Molecular Properties

Compound Name2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate
PubChem CID160582178
Molecular FormulaC13H17N5O4S2
Molecular Weight371.44 g/mol
Exact Mass371.07
IUPAC Name2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate
SMILESCOS(=O)(=O)OCCN(C)c1ccc(/N=N/c2ncns2)c(C)c1
InChIInChI=1S/C13H17N5O4S2/c1-10-8-11(18(2)6-7-22-24(19,20)21-3)4-5-12(10)16-17-13-14-9-15-23-13/h4-5,8-9H,6-7H2,1-3H3/b17-16+
InChIKeyRBXRMNRUMXYTBD-WUKNDPDISA-N
XLogP2.61
TPSA106.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[N-ethyl-3-methyl-4-(1H-1,2,4-triazol-5-yldiazenyl)anilino]propyl methyl sulfate
CID 162055077
3-[4-(1,3-benzothiazol-2-yldiazenyl)-N-ethyl-3-methylanilino]propyl methyl sulfate
CID 152909800
N,N'-dimethyl-N,N'-bis[3-methyl-4-(1,3-thiazol-2-yldiazenyl)phenyl]propane-1,3-diamine
CID 121371839
2-[4-(1H-benzimidazol-2-yldiazenyl)-N,3-dimethylanilino]ethyl hydrogen sulfite
CID 137227512
benzyl-[2-[N-ethyl-3-methyl-4-[(3-phenyl-1,2,4-thiadiazol-5-yl)diazenyl]anilino]ethyl]-dimethylazanium;methyl sulfate
CID 11970477
methyl 2-[N-ethyl-3-methyl-4-(methyldiazenyl)anilino]ethanesulfonate
CID 23382176
4-[2-methoxyethyl(methyl)amino]-2-methylbenzoic acid
CID 62135793
2-[4-[[4-[bis(2-hydroxyethyl)amino]-2-methylphenyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
CID 13007468
2-[[4-[bis(2-methoxyethyl)amino]-2-methylphenyl]diazenyl]-3-methyl-1,3-thiazol-3-ium-4-carboxylic acid
CID 147368006
2-[N-ethyl-3-methyl-4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]anilino]ethyl hydrogen sulfate
CID 163430492
N-ethyl-3-methyl-N-[2-(3-methylimidazol-3-ium-1-yl)ethyl]-4-(1,3-thiazol-2-yldiazenyl)aniline
CID 87432848
[3-ethyl-5-[4-(1,2,4-thiadiazol-5-yldiazenyl)phenyl]pentyl] hydrogen sulfate
CID 123784268

Frequently Asked Questions

What is the IUPAC name of 2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate?
The IUPAC name of 2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate (CID 160582178) is 2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate.
What is the SMILES notation for 2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate?
The canonical SMILES for 2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate is COS(=O)(=O)OCCN(C)c1ccc(/N=N/c2ncns2)c(C)c1.
What is the InChIKey of 2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate?
The InChIKey is RBXRMNRUMXYTBD-WUKNDPDISA-N. The full InChI is InChI=1S/C13H17N5O4S2/c1-10-8-11(18(2)6-7-22-24(19,20)21-3)4-5-12(10)16-17-13-14-9-15-23-13/h4-5,8-9H,6-7H2,1-3H3/b17-16+.
What are the key properties of 2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate?
2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate has a molecular weight of 371.44 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N,3-dimethyl-4-(1,2,4-thiadiazol-5-yldiazenyl)anilino]ethyl methyl sulfate is sourced from PubChem (CID 160582178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).