N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline

C11H13N5O2S2 — CID 158436912

IUPACN,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline
SMILESCOOSc1nnc(/N=N/c2ccc(N(C)C)cc2)s1
InChIInChI=1S/C11H13N5O2S2/c1-16(2)9-6-4-8(5-7-9)12-13-10-14-15-11(19-10)20-18-17-3/h4-7H,1-3H3/b13-12+
InChIKeyRKYLHUWEHGMMMD-OUKQBFOZSA-N
MW311.39 g/mol
LogP3.60
Rot. Bonds6

About N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline

N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline (PubChem CID 158436912) has the molecular formula C11H13N5O2S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline
PubChem CID158436912
Molecular FormulaC11H13N5O2S2
Molecular Weight311.39 g/mol
Exact Mass311.05
IUPAC NameN,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline
SMILESCOOSc1nnc(/N=N/c2ccc(N(C)C)cc2)s1
InChIInChI=1S/C11H13N5O2S2/c1-16(2)9-6-4-8(5-7-9)12-13-10-14-15-11(19-10)20-18-17-3/h4-7H,1-3H3/b13-12+
InChIKeyRKYLHUWEHGMMMD-OUKQBFOZSA-N
XLogP3.60
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline 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

N,N-dimethyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
CID 20761070
N-methyl-4-[[4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenyl]diazenyl]-N-octylaniline
CID 20761069
4-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]phenol
CID 139221936
N,N-dimethyl-4-[[4-[(5-nitro-1,3-thiazol-2-yl)diazenyl]phenyl]diazenyl]aniline
CID 102222446
N,N-dimethyl-4-[(4-methylsulfanylphenyl)diazenyl]aniline
CID 145427736
4-[(4-dimethoxysilylphenyl)diazenyl]-N,N-dimethylaniline
CID 159881311
N,N-dimethyl-4-[(5-methyl-2-pyridinyl)diazenyl]aniline
CID 87314088
4-[(4-iodophenyl)diazenyl]-N,N-dimethylaniline
CID 577894
4-[(4-chlorophenyl)diazenyl]-N,N-dimethylaniline
CID 17226
4-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline
CID 577406
4-[(2-methoxyphenyl)diazenyl]-N,N-dimethylaniline
CID 18161
4-[(3,5-difluorophenyl)diazenyl]-N,N-dimethylaniline
CID 9592

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline (CID 158436912) is N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline is COOSc1nnc(/N=N/c2ccc(N(C)C)cc2)s1.
What is the InChIKey of N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline?
The InChIKey is RKYLHUWEHGMMMD-OUKQBFOZSA-N. The full InChI is InChI=1S/C11H13N5O2S2/c1-16(2)9-6-4-8(5-7-9)12-13-10-14-15-11(19-10)20-18-17-3/h4-7H,1-3H3/b13-12+.
What are the key properties of N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline?
N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline has a molecular weight of 311.39 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(5-methylperoxysulfanyl-1,3,4-thiadiazol-2-yl)diazenyl]aniline is sourced from PubChem (CID 158436912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).