1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea

C29H24N12O6S — CID 22889740

IUPAC1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea
SMILESO=C(NNc1ccc(NC(=S)Nc2ccc(NNC(=O)n3ncc4c([N+](=O)[O-])cccc43)cc2)cc1)n1ncc2c(NOO)cccc21
InChIInChI=1S/C29H24N12O6S/c42-28(39-24-4-1-3-23(38-47-46)21(24)15-30-39)36-34-19-11-7-17(8-12-19)32-27(48)33-18-9-13-20(14-10-18)35-37-29(43)40-25-5-2-6-26(41(44)45)22(25)16-31-40/h1-16,34-35,38,46H,(H,36,42)(H,37,43)(H2,32,33,48)
InChIKeyHOCZTRLUSJFAOH-UHFFFAOYSA-N
MW668.66 g/mol
LogP5.09
Rot. Bonds9

About 1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea

1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea (PubChem CID 22889740) has the molecular formula C29H24N12O6S and a molecular weight of 668.66 g/mol. Its IUPAC name is 1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea.

Molecular Properties

Compound Name1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea
PubChem CID22889740
Molecular FormulaC29H24N12O6S
Molecular Weight668.66 g/mol
Exact Mass668.17
IUPAC Name1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea
SMILESO=C(NNc1ccc(NC(=S)Nc2ccc(NNC(=O)n3ncc4c([N+](=O)[O-])cccc43)cc2)cc1)n1ncc2c(NOO)cccc21
InChIInChI=1S/C29H24N12O6S/c42-28(39-24-4-1-3-23(38-47-46)21(24)15-30-39)36-34-19-11-7-17(8-12-19)32-27(48)33-18-9-13-20(14-10-18)35-37-29(43)40-25-5-2-6-26(41(44)45)22(25)16-31-40/h1-16,34-35,38,46H,(H,36,42)(H,37,43)(H2,32,33,48)
InChIKeyHOCZTRLUSJFAOH-UHFFFAOYSA-N
XLogP5.09
TPSA226.59 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500668.66
LogP ≤ 55.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

1-Hexyl-3-[4-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]thiourea
CID 22889752
1-(2H-benzotriazol-5-yl)-3-[3-[[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]sulfamoyl]phenyl]urea
CID 22889829
4-nitro-N'-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]indazole-1-carbohydrazide
CID 22889882
N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]methanesulfonamide
CID 22889978
1-N,3-N-bis[3-[[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]sulfamoyl]phenyl]benzene-1,3-disulfonamide
CID 22889992
1-[4-[2-(4-Nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea
CID 22943093
4-nitro-N'-tritylindazole-1-carbohydrazide
CID 22943106
N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]benzenesulfonamide
CID 22943150
1,3-Bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea
CID 23386892
1-[4-[2-(4-Nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylurea
CID 53988020
N'-(4-anilinophenyl)-4-nitroindazole-1-carbohydrazide
CID 54404313
2-methyl-4-nitro-N'-tritylindazol-2-ium-1-carbohydrazide
CID 54449111

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea?
The IUPAC name of 1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea (CID 22889740) is 1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea.
What is the SMILES notation for 1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea?
The canonical SMILES for 1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea is O=C(NNc1ccc(NC(=S)Nc2ccc(NNC(=O)n3ncc4c([N+](=O)[O-])cccc43)cc2)cc1)n1ncc2c(NOO)cccc21.
What is the InChIKey of 1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea?
The InChIKey is HOCZTRLUSJFAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N12O6S/c42-28(39-24-4-1-3-23(38-47-46)21(24)15-30-39)36-34-19-11-7-17(8-12-19)32-27(48)33-18-9-13-20(14-10-18)35-37-29(43)40-25-5-2-6-26(41(44)45)22(25)16-31-40/h1-16,34-35,38,46H,(H,36,42)(H,37,43)(H2,32,33,48).
What are the key properties of 1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea?
1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea has a molecular weight of 668.66 g/mol, XLogP of 5.09, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-(hydroperoxyamino)indazole-1-carbonyl]hydrazinyl]phenyl]-3-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea is sourced from PubChem (CID 22889740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).