3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline

C18H18N4O2S — CID 20581978

IUPAC3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline
SMILESCN(C)c1ccc(/N=N/c2nc(-c3ccccc3)cs2)c(COO)c1
InChIInChI=1S/C18H18N4O2S/c1-22(2)15-8-9-16(14(10-15)11-24-23)20-21-18-19-17(12-25-18)13-6-4-3-5-7-13/h3-10,12,23H,11H2,1-2H3/b21-20+
InChIKeyDWPWGVQWDMHANO-QZQOTICOSA-N
MW354.44 g/mol
LogP5.28
Rot. Bonds6

About 3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline

3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline (PubChem CID 20581978) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline.

Molecular Properties

Compound Name3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline
PubChem CID20581978
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline
SMILESCN(C)c1ccc(/N=N/c2nc(-c3ccccc3)cs2)c(COO)c1
InChIInChI=1S/C18H18N4O2S/c1-22(2)15-8-9-16(14(10-15)11-24-23)20-21-18-19-17(12-25-18)13-6-4-3-5-7-13/h3-10,12,23H,11H2,1-2H3/b21-20+
InChIKeyDWPWGVQWDMHANO-QZQOTICOSA-N
XLogP5.28
TPSA70.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

4-phenyl-5-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]-1,3-thiazol-2-amine
CID 555382
(E)-N-(4-phenyl-1,3-thiazol-2-yl)butan-1-imine
CID 119086097
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 3295773
N,N-dimethyl-4-phenyl-1,3-thiazole-2-carbothioamide
CID 71367194
(2-methyl-1H-indol-3-yl)-(4-phenyl-1,3-thiazol-2-yl)diazene
CID 137234432
1,1-bis(ethylsulfanyl)-N-[4-(4-phenylsulfanylphenyl)-1,3-thiazol-2-yl]methanimine
CID 11418628
(Z)-1-(4-morpholin-4-ylphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)ethanimine
CID 73345964
N-[N'-(4-phenyl-1,3-thiazol-2-yl)carbamimidoyl]propanamide
CID 86232450
4-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]iminomethyl]-N,N-dimethylaniline
CID 682583
3-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]-5-propan-2-yl-1H-indol-2-ol
CID 135571903
4-[4-(dimethylamino)phenyl]-1,3-thiazol-2-amine
CID 18526481
benzyl-[4-(4-bromophenyl)-1,3-thiazol-2-yl]diazene
CID 91928514

Frequently Asked Questions

What is the IUPAC name of 3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline?
The IUPAC name of 3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline (CID 20581978) is 3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline.
What is the SMILES notation for 3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline?
The canonical SMILES for 3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline is CN(C)c1ccc(/N=N/c2nc(-c3ccccc3)cs2)c(COO)c1.
What is the InChIKey of 3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline?
The InChIKey is DWPWGVQWDMHANO-QZQOTICOSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-22(2)15-8-9-16(14(10-15)11-24-23)20-21-18-19-17(12-25-18)13-6-4-3-5-7-13/h3-10,12,23H,11H2,1-2H3/b21-20+.
What are the key properties of 3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline?
3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline has a molecular weight of 354.44 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroperoxymethyl)-N,N-dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)diazenyl]aniline is sourced from PubChem (CID 20581978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).