4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide

C23H22N4O3S — CID 4846158

IUPAC4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccccc1N1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C23H22N4O3S/c28-27(29)22-9-5-4-8-21(22)25-14-16-26(17-15-25)23(31)24-18-10-12-20(13-11-18)30-19-6-2-1-3-7-19/h1-13H,14-17H2,(H,24,31)
InChIKeyDVTSWVGGCLJZLP-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.91
Rot. Bonds5

About 4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide

4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide (PubChem CID 4846158) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
PubChem CID4846158
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccccc1N1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C23H22N4O3S/c28-27(29)22-9-5-4-8-21(22)25-14-16-26(17-15-25)23(31)24-18-10-12-20(13-11-18)30-19-6-2-1-3-7-19/h1-13H,14-17H2,(H,24,31)
InChIKeyDVTSWVGGCLJZLP-UHFFFAOYSA-N
XLogP4.91
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-[4-(2-nitrophenyl)piperazin-1-yl]-2-(4-phenoxyphenoxy)ethanone
CID 26023012
4-benzyl-N-(4-phenoxyphenyl)piperazin-4-ium-1-carbothioamide
CID 7237332
N-(2-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
CID 23908897
1-[(4-phenoxyphenyl)carbamothioyl]piperidine-4-carboxamide
CID 1314895
N-[4-(2-methylpropanoylamino)phenyl]-4-(2-nitrophenyl)piperazine-1-carboxamide
CID 55698823
1-(2-nitro-4-phenoxyphenyl)pyrrolidine
CID 168515577
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
N-[4-(difluoromethoxy)phenyl]-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 2372157
N-(4-phenoxyphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
CID 2502086
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)piperazine-1-carbothioamide
CID 8627110
methyl 4-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 27824973
2-nitro-N-[4-[4-[(2-nitrobenzoyl)amino]phenoxy]phenyl]benzamide
CID 2832157

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide (CID 4846158) is 4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide is O=[N+]([O-])c1ccccc1N1CCN(C(=S)Nc2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide?
The InChIKey is DVTSWVGGCLJZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c28-27(29)22-9-5-4-8-21(22)25-14-16-26(17-15-25)23(31)24-18-10-12-20(13-11-18)30-19-6-2-1-3-7-19/h1-13H,14-17H2,(H,24,31).
What are the key properties of 4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide?
4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide has a molecular weight of 434.52 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 4846158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).