N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide

C22H24N4O4S — CID 24553487

IUPACN'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide
SMILESCCCCOc1ccc(C(=O)NNC(=O)c2c[nH]c(=S)n2-c2ccccc2)cc1OC
InChIInChI=1S/C22H24N4O4S/c1-3-4-12-30-18-11-10-15(13-19(18)29-2)20(27)24-25-21(28)17-14-23-22(31)26(17)16-8-6-5-7-9-16/h5-11,13-14H,3-4,12H2,1-2H3,(H,23,31)(H,24,27)(H,25,28)
InChIKeyJMMOQRLPWTZDFB-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.80
Rot. Bonds8

About N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide

N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide (PubChem CID 24553487) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide.

Molecular Properties

Compound NameN'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide
PubChem CID24553487
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide
SMILESCCCCOc1ccc(C(=O)NNC(=O)c2c[nH]c(=S)n2-c2ccccc2)cc1OC
InChIInChI=1S/C22H24N4O4S/c1-3-4-12-30-18-11-10-15(13-19(18)29-2)20(27)24-25-21(28)17-14-23-22(31)26(17)16-8-6-5-7-9-16/h5-11,13-14H,3-4,12H2,1-2H3,(H,23,31)(H,24,27)(H,25,28)
InChIKeyJMMOQRLPWTZDFB-UHFFFAOYSA-N
XLogP3.80
TPSA97.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
N'-(4-butoxy-3-methoxybenzoyl)naphthalene-1-carbohydrazide
CID 26621633
N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442
N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 8889507
N'-(4-butoxy-3-methoxybenzoyl)furan-3-carbohydrazide
CID 25442733
5-[[(4-butoxy-3-methoxybenzoyl)amino]carbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxamide
CID 46549204
N'-(4-butoxy-3-methoxybenzoyl)-3,4,5-triethoxybenzohydrazide
CID 25442347
4-butoxy-3-methoxy-N'-(2-phenylsulfanylpropanoyl)benzohydrazide
CID 24553439
4-butoxy-N'-(3-cyanobenzoyl)-3-methoxybenzohydrazide
CID 9440115
4-butoxy-N'-[2-(2-fluorophenyl)sulfanylacetyl]-3-methoxybenzohydrazide
CID 9417984
4-bromo-N'-(3-methoxy-4-propoxybenzoyl)-1H-pyrrole-2-carbohydrazide
CID 51217733
N'-[4-(4-acetylphenoxy)butanoyl]-4-butoxy-3-methoxybenzohydrazide
CID 35781657

Frequently Asked Questions

What is the IUPAC name of N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide?
The IUPAC name of N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide (CID 24553487) is N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide.
What is the SMILES notation for N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide?
The canonical SMILES for N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide is CCCCOc1ccc(C(=O)NNC(=O)c2c[nH]c(=S)n2-c2ccccc2)cc1OC.
What is the InChIKey of N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide?
The InChIKey is JMMOQRLPWTZDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-3-4-12-30-18-11-10-15(13-19(18)29-2)20(27)24-25-21(28)17-14-23-22(31)26(17)16-8-6-5-7-9-16/h5-11,13-14H,3-4,12H2,1-2H3,(H,23,31)(H,24,27)(H,25,28).
What are the key properties of N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide?
N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide has a molecular weight of 440.53 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-butoxy-3-methoxybenzoyl)-3-phenyl-2-sulfanylidene-1H-imidazole-4-carbohydrazide is sourced from PubChem (CID 24553487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).