N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide

C19H20N2O4S — CID 8624241

IUPACN'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCc1ccc(SCCC(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C19H20N2O4S/c1-12-3-5-15(9-13(12)2)26-8-7-18(22)20-21-19(23)14-4-6-16-17(10-14)25-11-24-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXIBKJUZSJBNGCB-UHFFFAOYSA-N
MW372.45 g/mol
LogP2.98
Rot. Bonds5

About N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide

N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 8624241) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID8624241
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC NameN'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCc1ccc(SCCC(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1C
InChIInChI=1S/C19H20N2O4S/c1-12-3-5-15(9-13(12)2)26-8-7-18(22)20-21-19(23)14-4-6-16-17(10-14)25-11-24-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXIBKJUZSJBNGCB-UHFFFAOYSA-N
XLogP2.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-chlorobenzamide
CID 4789099
N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 18106344
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9400978
1-(1,3-benzodioxole-5-carbonylamino)-3-(3,4-dimethylphenyl)thiourea
CID 7941624
2-bromo-N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]benzohydrazide
CID 8573739
N'-[4-(4-methoxyphenoxy)butanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9400933
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutyl]benzamide
CID 39761126
N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 8624242
N'-[3-(2-fluorophenyl)sulfanylpropanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55454751
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,4-dimethylphenyl)sulfanylethanone
CID 7456338
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
CID 108557334

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide (CID 8624241) is N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide is Cc1ccc(SCCC(=O)NNC(=O)c2ccc3c(c2)OCO3)cc1C.
What is the InChIKey of N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is XIBKJUZSJBNGCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-12-3-5-15(9-13(12)2)26-8-7-18(22)20-21-19(23)14-4-6-16-17(10-14)25-11-24-16/h3-6,9-10H,7-8,11H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 372.45 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 8624241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).