N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide

C21H22N4O3S — CID 35767608

IUPACN'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
SMILESCSCc1ccc(C(=O)NNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H22N4O3S/c1-13(2)25-21(28)17-7-5-4-6-16(17)18(24-25)20(27)23-22-19(26)15-10-8-14(9-11-15)12-29-3/h4-11,13H,12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyKOGTZRCTHMFLTF-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.92
Rot. Bonds5

About N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide

N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide (PubChem CID 35767608) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
PubChem CID35767608
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC NameN'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
SMILESCSCc1ccc(C(=O)NNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1
InChIInChI=1S/C21H22N4O3S/c1-13(2)25-21(28)17-7-5-4-6-16(17)18(24-25)20(27)23-22-19(26)15-10-8-14(9-11-15)12-29-3/h4-11,13H,12H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyKOGTZRCTHMFLTF-UHFFFAOYSA-N
XLogP2.92
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
N'-[2-(2-methylphenyl)acetyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 27566475
N-[3-methyl-1-oxo-1-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]butan-2-yl]acetamide
CID 42888349
4-oxo-3-propan-2-yl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]phthalazine-1-carboxamide
CID 46551291
N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55341302
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea
CID 8747100
N-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]naphthalene-2-carboxamide
CID 55581098
N-methyl-4-[3-oxo-3-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]propyl]benzenesulfonamide
CID 27566478
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 46461819
2-fluoro-5-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamoyl]-N-prop-2-enylbenzenesulfonamide
CID 55913272
N'-(3-cyclopentylpropanoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 26874862

Frequently Asked Questions

What is the IUPAC name of N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The IUPAC name of N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide (CID 35767608) is N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The canonical SMILES for N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide is CSCc1ccc(C(=O)NNC(=O)c2nn(C(C)C)c(=O)c3ccccc23)cc1.
What is the InChIKey of N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
The InChIKey is KOGTZRCTHMFLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-13(2)25-21(28)17-7-5-4-6-16(17)18(24-25)20(27)23-22-19(26)15-10-8-14(9-11-15)12-29-3/h4-11,13H,12H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide?
N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide has a molecular weight of 410.50 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide is sourced from PubChem (CID 35767608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).