1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea

C29H22N12O6S — CID 23386892

IUPAC1,3-bis[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([N+](=O)[O-])cccc21
InChIInChI=1S/C29H22N12O6S/c42-28(38-23-3-1-5-25(40(44)45)21(23)15-30-38)36-34-19-11-7-17(8-12-19)32-27(48)33-18-9-13-20(14-10-18)35-37-29(43)39-24-4-2-6-26(41(46)47)22(24)16-31-39/h1-16,34-35H,(H,36,42)(H,37,43)(H2,32,33,48)
InChIKeyFIMNUFGCYSVYPW-UHFFFAOYSA-N
MW666.64 g/mol
LogP5.18
Rot. Bonds8

About 1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea

1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea (PubChem CID 23386892) has the molecular formula C29H22N12O6S and a molecular weight of 666.64 g/mol. Its IUPAC name is 1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea.

Molecular Properties

Compound Name1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea
PubChem CID23386892
Molecular FormulaC29H22N12O6S
Molecular Weight666.64 g/mol
Exact Mass666.15
IUPAC Name1,3-bis[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([N+](=O)[O-])cccc21
InChIInChI=1S/C29H22N12O6S/c42-28(38-23-3-1-5-25(40(44)45)21(23)15-30-38)36-34-19-11-7-17(8-12-19)32-27(48)33-18-9-13-20(14-10-18)35-37-29(43)39-24-4-2-6-26(41(46)47)22(24)16-31-39/h1-16,34-35H,(H,36,42)(H,37,43)(H2,32,33,48)
InChIKeyFIMNUFGCYSVYPW-UHFFFAOYSA-N
XLogP5.18
TPSA228.24 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500666.64
LogP ≤ 55.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-2-octoxy-5-(2,4,4-trimethylpentan-2-yl)benzenesulfonamide
CID 22889977
N-[4-(acetylcarbamothioylamino)phenyl]-2-methyl-3-nitrobenzamide
CID 5230071
1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea
CID 87226985
1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea
CID 8618828
N-[(4-bromophenyl)carbamothioyl]-2-methyl-3-nitrobenzamide
CID 1345056
(2,6-dinitrophenyl)methyl N-[4-[(2,6-dinitrophenyl)methoxycarbonylamino]phenyl]carbamate
CID 90355387
N-(5-nitronaphthalen-2-yl)acetamide
CID 825939
N-(8-nitronaphthalen-2-yl)acetamide
CID 615480
1-(5-nitropyrimidin-2-yl)-3-phenylthiourea
CID 171396621
N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 3316580
1-(4-fluorophenyl)-3-(3-nitrophenyl)thiourea
CID 832896
ethane;1-methyl-4-nitroindole
CID 143310904

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea?
The IUPAC name of 1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea (CID 23386892) is 1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea.
What is the SMILES notation for 1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea?
The canonical SMILES for 1,3-bis[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([N+](=O)[O-])cccc21.
What is the InChIKey of 1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea?
The InChIKey is FIMNUFGCYSVYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N12O6S/c42-28(38-23-3-1-5-25(40(44)45)21(23)15-30-38)36-34-19-11-7-17(8-12-19)32-27(48)33-18-9-13-20(14-10-18)35-37-29(43)39-24-4-2-6-26(41(46)47)22(24)16-31-39/h1-16,34-35H,(H,36,42)(H,37,43)(H2,32,33,48).
What are the key properties of 1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea?
1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea has a molecular weight of 666.64 g/mol, XLogP of 5.18, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]thiourea is sourced from PubChem (CID 23386892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).