4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide

C17H18N4O2S — CID 2909909

IUPAC4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C17H18N4O2S/c22-21(23)16-8-6-15(7-9-16)19-10-12-20(13-11-19)17(24)18-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,18,24)
InChIKeyIRAUHLWEEBOGIX-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.11
Rot. Bonds3

About 4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide

4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide (PubChem CID 2909909) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide
PubChem CID2909909
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1
InChIInChI=1S/C17H18N4O2S/c22-21(23)16-8-6-15(7-9-16)19-10-12-20(13-11-19)17(24)18-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,18,24)
InChIKeyIRAUHLWEEBOGIX-UHFFFAOYSA-N
XLogP3.11
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

Amocarzine
CID 5464102
N-cyclohexyl-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 2932747
1-(4-Nitrophenyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 2878808
Mls001183678
CID 4011831
AK-968/41026801
CID 2896320
N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
CID 2897715
1-Methyl-3-(4-nitrophenyl)thiourea
CID 2957676
1,4-Bis(4-nitrophenyl)piperazine
CID 85353
1-(4-Nitrophenyl)piperazine
CID 80447
4-(4-nitrophenyl)-N-prop-2-enyl-1-piperazinecarbothioamide
CID 2956655
N-(3-nitrophenyl)-4-phenylpiperazine-1-carboxamide
CID 2984447
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(3-nitro-phenyl)-thiourea
CID 10023810

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide?
The IUPAC name of 4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide (CID 2909909) is 4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide?
The canonical SMILES for 4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide is O=[N+]([O-])c1ccc(N2CCN(C(=S)Nc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide?
The InChIKey is IRAUHLWEEBOGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-21(23)16-8-6-15(7-9-16)19-10-12-20(13-11-19)17(24)18-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,18,24).
What are the key properties of 4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide?
4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide has a molecular weight of 342.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-N-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 2909909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).