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

C17H18F3N5OS — CID 53257149

IUPACN-(4-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
SMILESCOc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)n3)CC2)c1
InChIInChI=1S/C17H18F3N5OS/c1-26-12-5-6-21-14(11-12)23-16(27)25-9-7-24(8-10-25)15-4-2-3-13(22-15)17(18,19)20/h2-6,11H,7-10H2,1H3,(H,21,23,27)
InChIKeyJUHWHFPVYJJVMQ-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.02
Rot. Bonds3

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

N-(4-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide (PubChem CID 53257149) has the molecular formula C17H18F3N5OS and a molecular weight of 397.43 g/mol. Its IUPAC name is N-(4-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
PubChem CID53257149
Molecular FormulaC17H18F3N5OS
Molecular Weight397.43 g/mol
Exact Mass397.12
IUPAC NameN-(4-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide
SMILESCOc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)n3)CC2)c1
InChIInChI=1S/C17H18F3N5OS/c1-26-12-5-6-21-14(11-12)23-16(27)25-9-7-24(8-10-25)15-4-2-3-13(22-15)17(18,19)20/h2-6,11H,7-10H2,1H3,(H,21,23,27)
InChIKeyJUHWHFPVYJJVMQ-UHFFFAOYSA-N
XLogP3.02
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide (CID 53257149) is N-(4-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide is COc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)n3)CC2)c1.
What is the InChIKey of N-(4-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
The InChIKey is JUHWHFPVYJJVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5OS/c1-26-12-5-6-21-14(11-12)23-16(27)25-9-7-24(8-10-25)15-4-2-3-13(22-15)17(18,19)20/h2-6,11H,7-10H2,1H3,(H,21,23,27).
What are the key properties of N-(4-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide?
N-(4-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide has a molecular weight of 397.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-pyridinyl)-4-[6-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbothioamide is sourced from PubChem (CID 53257149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).