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

C17H18N4O2S — CID 2897715

IUPACN-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C17H18N4O2S/c22-21(23)16-8-6-14(7-9-16)18-17(24)20-12-10-19(11-13-20)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,18,24)
InChIKeyVGTIINWTLUZBIH-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.11
Rot. Bonds3

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

N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide (PubChem CID 2897715) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
PubChem CID2897715
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1
InChIInChI=1S/C17H18N4O2S/c22-21(23)16-8-6-14(7-9-16)18-17(24)20-12-10-19(11-13-20)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,18,24)
InChIKeyVGTIINWTLUZBIH-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': '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
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
N-(4-nitrophenyl)morpholine-4-carbothioamide
CID 2903043

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide?
The IUPAC name of N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide (CID 2897715) is N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide?
The canonical SMILES for N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide is O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide?
The InChIKey is VGTIINWTLUZBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c22-21(23)16-8-6-14(7-9-16)18-17(24)20-12-10-19(11-13-20)15-4-2-1-3-5-15/h1-9H,10-13H2,(H,18,24).
What are the key properties of N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide?
N-(4-nitrophenyl)-4-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 N-(4-nitrophenyl)-4-phenylpiperazine-1-carbothioamide is sourced from PubChem (CID 2897715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).