N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide

C17H16F3N5O2S — CID 175020959

IUPACN-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)n3)CC2)cc1
InChIInChI=1S/C17H16F3N5O2S/c18-17(19,20)14-2-1-3-15(22-14)23-8-10-24(11-9-23)16(28)21-12-4-6-13(7-5-12)25(26)27/h1-7H,8-11H2,(H,21,28)
InChIKeyRTQSOZFEEHWXLO-UHFFFAOYSA-N
MW411.41 g/mol
LogP3.53
Rot. Bonds3

About N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide

N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide (PubChem CID 175020959) has the molecular formula C17H16F3N5O2S and a molecular weight of 411.41 g/mol. Its IUPAC name is N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
PubChem CID175020959
Molecular FormulaC17H16F3N5O2S
Molecular Weight411.41 g/mol
Exact Mass411.10
IUPAC NameN-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
SMILESO=[N+]([O-])c1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)n3)CC2)cc1
InChIInChI=1S/C17H16F3N5O2S/c18-17(19,20)14-2-1-3-15(22-14)23-8-10-24(11-9-23)16(28)21-12-4-6-13(7-5-12)25(26)27/h1-7H,8-11H2,(H,21,28)
InChIKeyRTQSOZFEEHWXLO-UHFFFAOYSA-N
XLogP3.53
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
N-(6-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
CID 53257093
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
N-(3-nitrophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1295436
4-methyl-N-(4-nitrophenyl)piperidine-1-carbothioamide
CID 8614417
N-(3,4-dichlorophenyl)-4-(5-nitro-2-pyridinyl)piperazine-1-carbothioamide
CID 2795847
N-(3-nitrophenyl)-4-pyrimidin-2-ylpiperazine-1-carbothioamide
CID 19654886
N-[3-(difluoromethoxy)phenyl]-4-(4-nitrophenyl)piperazine-1-carbothioamide
CID 2927103
(3R)-3-amino-N-(4-nitrophenyl)pyrrolidine-1-carbothioamide
CID 162511170
N-(5-methyl-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 158285973
N-(4-methylphenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
CID 4842429
4-(2-nitrophenyl)-N-(4-phenoxyphenyl)piperazine-1-carbothioamide
CID 4846158

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide (CID 175020959) is N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide is O=[N+]([O-])c1ccc(NC(=S)N2CCN(c3cccc(C(F)(F)F)n3)CC2)cc1.
What is the InChIKey of N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The InChIKey is RTQSOZFEEHWXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2S/c18-17(19,20)14-2-1-3-15(22-14)23-8-10-24(11-9-23)16(28)21-12-4-6-13(7-5-12)25(26)27/h1-7H,8-11H2,(H,21,28).
What are the key properties of N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide has a molecular weight of 411.41 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide is sourced from PubChem (CID 175020959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).