N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide

C15H16N6O2S — CID 19654886

IUPACN-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESO=[N+]([O-])c1cccc(NC(=S)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C15H16N6O2S/c22-21(23)13-4-1-3-12(11-13)18-15(24)20-9-7-19(8-10-20)14-16-5-2-6-17-14/h1-6,11H,7-10H2,(H,18,24)
InChIKeyGSCAHXRWQXOFKA-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.90
Rot. Bonds3

About N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide

N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide (PubChem CID 19654886) has the molecular formula C15H16N6O2S and a molecular weight of 344.40 g/mol. Its IUPAC name is N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
PubChem CID19654886
Molecular FormulaC15H16N6O2S
Molecular Weight344.40 g/mol
Exact Mass344.11
IUPAC NameN-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
SMILESO=[N+]([O-])c1cccc(NC(=S)N2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C15H16N6O2S/c22-21(23)13-4-1-3-12(11-13)18-15(24)20-9-7-19(8-10-20)14-16-5-2-6-17-14/h1-6,11H,7-10H2,(H,18,24)
InChIKeyGSCAHXRWQXOFKA-UHFFFAOYSA-N
XLogP1.90
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(3-nitrophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542989
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1295436
4-pyrimidin-2-yl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]piperazine-1-carbothioamide
CID 2210404
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2927103
N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide
CID 2795847
4-(2-hydroxyphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 27869268
N-(3-nitrophenyl)-2,3-dihydroindole-1-carbothioamide
CID 19686640
N-(3-nitrophenyl)-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 19686745
N-(3-chlorophenyl)-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 646916
4-(2-methylphenyl)-N-(3-nitrophenyl)piperazine-1-carboxamide
CID 31771873
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 5091817

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The IUPAC name of N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide (CID 19654886) is N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide.
What is the SMILES notation for N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The canonical SMILES for N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide is O=[N+]([O-])c1cccc(NC(=S)N2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
The InChIKey is GSCAHXRWQXOFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S/c22-21(23)13-4-1-3-12(11-13)18-15(24)20-9-7-19(8-10-20)14-16-5-2-6-17-14/h1-6,11H,7-10H2,(H,18,24).
What are the key properties of N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide?
N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide has a molecular weight of 344.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide is sourced from PubChem (CID 19654886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).