ethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide

C14H19N3O3S — CID 90926144

IUPACethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide
SMILESCC.Cc1cccc(NC(=O)c2snnc2C)c1COO
InChIInChI=1S/C12H13N3O3S.C2H6/c1-7-4-3-5-10(9(7)6-18-17)13-12(16)11-8(2)14-15-19-11;1-2/h3-5,17H,6H2,1-2H3,(H,13,16);1-2H3
InChIKeyJETIWJWOZBDIJW-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.42
Rot. Bonds4

About ethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide

ethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 90926144) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is ethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound Nameethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide
PubChem CID90926144
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Nameethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide
SMILESCC.Cc1cccc(NC(=O)c2snnc2C)c1COO
InChIInChI=1S/C12H13N3O3S.C2H6/c1-7-4-3-5-10(9(7)6-18-17)13-12(16)11-8(2)14-15-19-11;1-2/h3-5,17H,6H2,1-2H3,(H,13,16);1-2H3
InChIKeyJETIWJWOZBDIJW-UHFFFAOYSA-N
XLogP3.42
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetylphenyl)-4-methylthiadiazole-5-carboxamide
CID 7576719
N-(2-ethoxyphenyl)-4-methylthiadiazole-5-carboxamide
CID 7293420
N-(2-bromo-3-chlorophenyl)-4-methylthiadiazole-5-carboxamide
CID 103479705
N-(2-amino-6-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 65200034
N-(2-butan-2-ylphenyl)-4-methylthiadiazole-5-carboxamide
CID 45145420
N-isoquinolin-5-yl-4-methylthiadiazole-5-carboxamide
CID 7576784
4-methyl-N-[2-[(E)-C-methyl-N-phenylmethoxycarbonimidoyl]phenyl]thiadiazole-5-carboxamide
CID 176908653
N-(4-amino-2,5-dimethylphenyl)-4-methylthiadiazole-5-carboxamide
CID 103144442
N-(2,6-difluoro-3-pyridinyl)-4-methylthiadiazole-5-carboxamide
CID 103098047
N-(3-hydroxy-4-methylphenyl)-4-methylthiadiazole-5-carboxamide
CID 64792721
N-(4-chloro-2-iodophenyl)-4-methylthiadiazole-5-carboxamide
CID 103579448
2-[3-[(4-methylthiadiazole-5-carbonyl)amino]phenyl]acetic acid
CID 65346450

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The IUPAC name of ethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide (CID 90926144) is ethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for ethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for ethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide is CC.Cc1cccc(NC(=O)c2snnc2C)c1COO.
What is the InChIKey of ethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide?
The InChIKey is JETIWJWOZBDIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S.C2H6/c1-7-4-3-5-10(9(7)6-18-17)13-12(16)11-8(2)14-15-19-11;1-2/h3-5,17H,6H2,1-2H3,(H,13,16);1-2H3.
What are the key properties of ethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide?
ethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-(hydroperoxymethyl)-3-methylphenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 90926144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).