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

C19H22N4O2S — CID 4770827

IUPAC4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(N2CCN(C(=S)NCCc3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N4O2S/c24-23(25)18-8-6-17(7-9-18)21-12-14-22(15-13-21)19(26)20-11-10-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,20,26)
InChIKeyNUTCUYQCHXRSRF-UHFFFAOYSA-N
MW370.48 g/mol
LogP2.83
Rot. Bonds5

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

4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide (PubChem CID 4770827) has the molecular formula C19H22N4O2S and a molecular weight of 370.48 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
PubChem CID4770827
Molecular FormulaC19H22N4O2S
Molecular Weight370.48 g/mol
Exact Mass370.15
IUPAC Name4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(N2CCN(C(=S)NCCc3ccccc3)CC2)cc1
InChIInChI=1S/C19H22N4O2S/c24-23(25)18-8-6-17(7-9-18)21-12-14-22(15-13-21)19(26)20-11-10-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,20,26)
InChIKeyNUTCUYQCHXRSRF-UHFFFAOYSA-N
XLogP2.83
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 52.83
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

N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2957852
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 17099339
N-benzyl-4-(4-nitrophenyl)sulfonylpiperazine-1-carbothioamide
CID 1246654
2-fluoro-N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]benzamide
CID 2906400
N-(2-phenylethyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113108912
N-(2-phenylethyl)thiomorpholine-4-carbothioamide
CID 3686189
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
N-[2-(4-nitrophenyl)ethyl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbothioamide
CID 20605904
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-phenylpiperazine-1-carbothioamide
CID 4994947
7,8-dihydroxy-N-[2-(4-nitrophenyl)ethyl]-1,3,4,5-tetrahydro-2-benzazepine-2-carbothioamide
CID 11474688

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide (CID 4770827) is 4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide is O=[N+]([O-])c1ccc(N2CCN(C(=S)NCCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
The InChIKey is NUTCUYQCHXRSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2S/c24-23(25)18-8-6-17(7-9-18)21-12-14-22(15-13-21)19(26)20-11-10-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,20,26).
What are the key properties of 4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide?
4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide has a molecular weight of 370.48 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-N-(2-phenylethyl)piperazine-1-carbothioamide is sourced from PubChem (CID 4770827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).