N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

C18H18F3N5O2S — CID 53257196

IUPACN-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1ccnc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C18H18F3N5O2S/c1-12-4-5-22-16(10-12)23-17(29)25-8-6-24(7-9-25)14-3-2-13(18(19,20)21)11-15(14)26(27)28/h2-5,10-11H,6-9H2,1H3,(H,22,23,29)
InChIKeyAGWAEWJPKFNDHK-UHFFFAOYSA-N
MW425.44 g/mol
LogP3.84
Rot. Bonds3

About N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide

N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 53257196) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID53257196
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC NameN-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1ccnc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1
InChIInChI=1S/C18H18F3N5O2S/c1-12-4-5-22-16(10-12)23-17(29)25-8-6-24(7-9-25)14-3-2-13(18(19,20)21)11-15(14)26(27)28/h2-5,10-11H,6-9H2,1H3,(H,22,23,29)
InChIKeyAGWAEWJPKFNDHK-UHFFFAOYSA-N
XLogP3.84
TPSA74.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 53.84
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

2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
2,6-dimethoxy-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 2952202
2-chloro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 23096988
2-fluoro-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]benzamide
CID 2898617
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyrazin-2-ylmethanone
CID 17432572
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26577535
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
(E)-3-(4-chlorophenyl)-N-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioyl]prop-2-enamide
CID 6080314

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 53257196) is N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is Cc1ccnc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1.
What is the InChIKey of N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is AGWAEWJPKFNDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-12-4-5-22-16(10-12)23-17(29)25-8-6-24(7-9-25)14-3-2-13(18(19,20)21)11-15(14)26(27)28/h2-5,10-11H,6-9H2,1H3,(H,22,23,29).
What are the key properties of N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 425.44 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-pyridinyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 53257196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).