4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide

C17H17ClN4O2S — CID 17299706

IUPAC4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C17H17ClN4O2S/c18-13-1-5-15(6-2-13)20-9-11-21(12-10-20)17(25)19-14-3-7-16(8-4-14)22(23)24/h1-8H,9-12H2,(H,19,25)
InChIKeyPAINKNGLKYWUHI-UHFFFAOYSA-N
MW376.87 g/mol
LogP3.77
Rot. Bonds3

About 4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide

4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide (PubChem CID 17299706) has the molecular formula C17H17ClN4O2S and a molecular weight of 376.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
PubChem CID17299706
Molecular FormulaC17H17ClN4O2S
Molecular Weight376.87 g/mol
Exact Mass376.08
IUPAC Name4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C17H17ClN4O2S/c18-13-1-5-15(6-2-13)20-9-11-21(12-10-20)17(25)19-14-3-7-16(8-4-14)22(23)24/h1-8H,9-12H2,(H,19,25)
InChIKeyPAINKNGLKYWUHI-UHFFFAOYSA-N
XLogP3.77
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.87
LogP ≤ 53.77
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'}

Analyze 4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
N-[(4-chlorophenyl)methyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2957852
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
2-(4-chlorophenyl)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2870850
N-[4-(4-nitrophenyl)piperazine-1-carbothioyl]acetamide
CID 17099339
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2927103
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide
CID 2795847
4-(4-chlorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 19654424

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide?
The IUPAC name of 4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide (CID 17299706) is 4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide is O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide?
The InChIKey is PAINKNGLKYWUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S/c18-13-1-5-15(6-2-13)20-9-11-21(12-10-20)17(25)19-14-3-7-16(8-4-14)22(23)24/h1-8H,9-12H2,(H,19,25).
What are the key properties of 4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide?
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide has a molecular weight of 376.87 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 17299706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).