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

C18H19F3N4OS — CID 53257186

IUPACN-(4-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCOc1ccnc(NC(=S)N2CCN(c3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C18H19F3N4OS/c1-26-13-6-7-22-16(12-13)23-17(27)25-10-8-24(9-11-25)15-5-3-2-4-14(15)18(19,20)21/h2-7,12H,8-11H2,1H3,(H,22,23,27)
InChIKeyVYUPBJKWFOCJGI-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.63
Rot. Bonds3

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

N-(4-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 53257186) has the molecular formula C18H19F3N4OS and a molecular weight of 396.44 g/mol. Its IUPAC name is N-(4-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID53257186
Molecular FormulaC18H19F3N4OS
Molecular Weight396.44 g/mol
Exact Mass396.12
IUPAC NameN-(4-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCOc1ccnc(NC(=S)N2CCN(c3ccccc3C(F)(F)F)CC2)c1
InChIInChI=1S/C18H19F3N4OS/c1-26-13-6-7-22-16(12-13)23-17(27)25-10-8-24(9-11-25)15-5-3-2-4-14(15)18(19,20)21/h2-7,12H,8-11H2,1H3,(H,22,23,27)
InChIKeyVYUPBJKWFOCJGI-UHFFFAOYSA-N
XLogP3.63
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 53257186) is N-(4-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is COc1ccnc(NC(=S)N2CCN(c3ccccc3C(F)(F)F)CC2)c1.
What is the InChIKey of N-(4-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is VYUPBJKWFOCJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4OS/c1-26-13-6-7-22-16(12-13)23-17(27)25-10-8-24(9-11-25)15-5-3-2-4-14(15)18(19,20)21/h2-7,12H,8-11H2,1H3,(H,22,23,27).
What are the key properties of N-(4-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(4-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 396.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-pyridinyl)-4-[2-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 53257186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).