1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea

C24H22N6O4S2 — CID 4854176

IUPAC1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H22N6O4S2/c1-29(2)36(33,34)18-12-8-9-16(15-18)25-24(35)27-26-22(31)21-19-13-6-7-14-20(19)23(32)30(28-21)17-10-4-3-5-11-17/h3-15H,1-2H3,(H,26,31)(H2,25,27,35)
InChIKeyXJMWNUGCWBOACU-UHFFFAOYSA-N
MW522.61 g/mol
LogP2.27
Rot. Bonds5

About 1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea

1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea (PubChem CID 4854176) has the molecular formula C24H22N6O4S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea
PubChem CID4854176
Molecular FormulaC24H22N6O4S2
Molecular Weight522.61 g/mol
Exact Mass522.11
IUPAC Name1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea
SMILESCN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c1
InChIInChI=1S/C24H22N6O4S2/c1-29(2)36(33,34)18-12-8-9-16(15-18)25-24(35)27-26-22(31)21-19-13-6-7-14-20(19)23(32)30(28-21)17-10-4-3-5-11-17/h3-15H,1-2H3,(H,26,31)(H2,25,27,35)
InChIKeyXJMWNUGCWBOACU-UHFFFAOYSA-N
XLogP2.27
TPSA125.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-3-phenyl-N-(3-sulfamoylphenyl)phthalazine-1-carboxamide
CID 4020636
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-4-oxo-3-phenylphthalazine-1-carboxamide
CID 5197386
N',N'-dimethyl-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 9163904
1-[3-(dimethylsulfamoyl)phenyl]-3-[[2-(furan-2-yl)quinoline-4-carbonyl]amino]thiourea
CID 42992799
N'-(4-methylbenzoyl)-4-oxo-3-phenylphthalazine-1-carbohydrazide
CID 2483637
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[3-(dimethylsulfamoyl)phenyl]prop-2-enamide
CID 26289208
N-[3-(dimethylsulfamoyl)phenyl]-1-phenyl-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 25434721
1-[3-(dimethylsulfamoyl)phenyl]-3-(4-hydroxyphenyl)thiourea
CID 3626438
N-[3-(dimethylsulfamoyl)phenyl]naphthalene-1-carboxamide
CID 26654058
N-(4-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 8760225
N-(3,4-dimethoxyphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 26364775
4-oxo-3-phenyl-N-[3-(2-sulfanylidene-1H-imidazol-3-yl)phenyl]phthalazine-1-carboxamide
CID 46582621

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea?
The IUPAC name of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea (CID 4854176) is 1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea?
The canonical SMILES for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea is CN(C)S(=O)(=O)c1cccc(NC(=S)NNC(=O)c2nn(-c3ccccc3)c(=O)c3ccccc23)c1.
What is the InChIKey of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea?
The InChIKey is XJMWNUGCWBOACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4S2/c1-29(2)36(33,34)18-12-8-9-16(15-18)25-24(35)27-26-22(31)21-19-13-6-7-14-20(19)23(32)30(28-21)17-10-4-3-5-11-17/h3-15H,1-2H3,(H,26,31)(H2,25,27,35).
What are the key properties of 1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea?
1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea has a molecular weight of 522.61 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylsulfamoyl)phenyl]-3-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiourea is sourced from PubChem (CID 4854176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).