1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea

C21H17N7O3S — CID 22943093

IUPAC1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea
SMILESO=C(NNc1ccc(NC(=S)Nc2ccccc2)cc1)n1ncc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C21H17N7O3S/c29-21(27-18-7-4-8-19(28(30)31)17(18)13-22-27)26-25-16-11-9-15(10-12-16)24-20(32)23-14-5-2-1-3-6-14/h1-13,25H,(H,26,29)(H2,23,24,32)
InChIKeyYNONKDMHNHEIHU-UHFFFAOYSA-N
MW447.48 g/mol
LogP4.34
Rot. Bonds5

About 1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea

1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea (PubChem CID 22943093) has the molecular formula C21H17N7O3S and a molecular weight of 447.48 g/mol. Its IUPAC name is 1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea
PubChem CID22943093
Molecular FormulaC21H17N7O3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC Name1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea
SMILESO=C(NNc1ccc(NC(=S)Nc2ccccc2)cc1)n1ncc2c([N+](=O)[O-])cccc21
InChIInChI=1S/C21H17N7O3S/c29-21(27-18-7-4-8-19(28(30)31)17(18)13-22-27)26-25-16-11-9-15(10-12-16)24-20(32)23-14-5-2-1-3-6-14/h1-13,25H,(H,26,29)(H2,23,24,32)
InChIKeyYNONKDMHNHEIHU-UHFFFAOYSA-N
XLogP4.34
TPSA126.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

N-[4-[(E)-(2H-indazol-6-ylcarbamothioylhydrazono)methyl]phenyl]acetamide
CID 9556336
Urea, 1-(4-fluoro-3-nitrophenyl)-3-(1H-indazol-5-yl)-
CID 4574694
3-(4-fluorophenyl)-N-(3-nitrophenyl)indazole-1-carboxamide
CID 173167822
n-Methyl-6-nitro-1h-indazole-1-carboxamide
CID 267954
1-[[2-(5-Nitroindazol-1-yl)acetyl]amino]-3-phenylthiourea
CID 139214176
1-(4-Methylphenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
CID 139214177
1-(4-Iodophenyl)-3-[[2-(5-nitroindazol-1-yl)acetyl]amino]thiourea
CID 139214181
1-(N-(4-Fluoro-3-nitrophenyl)carbamoyl)-6-nitro-1H-indazole
CID 1809918
1-(4-fluoro-3-nitrophenyl)-3-(1H-indazol-6-yl)urea
CID 3492370
(5-nitro(1H-indazolyl))-N-[3-(trifluoromethyl)phenyl]carboxamide
CID 3599078
N-butyl-6-nitroindazole-1-carboxamide
CID 267955
1-(1H-indazol-6-yl)-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
CID 5474897

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea?
The IUPAC name of 1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea (CID 22943093) is 1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea is O=C(NNc1ccc(NC(=S)Nc2ccccc2)cc1)n1ncc2c([N+](=O)[O-])cccc21.
What is the InChIKey of 1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea?
The InChIKey is YNONKDMHNHEIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O3S/c29-21(27-18-7-4-8-19(28(30)31)17(18)13-22-27)26-25-16-11-9-15(10-12-16)24-20(32)23-14-5-2-1-3-6-14/h1-13,25H,(H,26,29)(H2,23,24,32).
What are the key properties of 1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea?
1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea has a molecular weight of 447.48 g/mol, XLogP of 4.34, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-nitroindazole-1-carbonyl)hydrazinyl]phenyl]-3-phenylthiourea is sourced from PubChem (CID 22943093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).