N-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide

C20H23F3N4S — CID 118796328

IUPACN-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C20H23F3N4S/c1-14-11-15(2)24-18(12-14)25-19(28)27-9-7-26(8-10-27)13-16-3-5-17(6-4-16)20(21,22)23/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25,28)
InChIKeyPJNSZIQUFLWRLH-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.23
Rot. Bonds3

About N-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide

N-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (PubChem CID 118796328) has the molecular formula C20H23F3N4S and a molecular weight of 408.49 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
PubChem CID118796328
Molecular FormulaC20H23F3N4S
Molecular Weight408.49 g/mol
Exact Mass408.16
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C20H23F3N4S/c1-14-11-15(2)24-18(12-14)25-19(28)27-9-7-26(8-10-27)13-16-3-5-17(6-4-16)20(21,22)23/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25,28)
InChIKeyPJNSZIQUFLWRLH-UHFFFAOYSA-N
XLogP4.23
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (CID 118796328) is N-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The InChIKey is PJNSZIQUFLWRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4S/c1-14-11-15(2)24-18(12-14)25-19(28)27-9-7-26(8-10-27)13-16-3-5-17(6-4-16)20(21,22)23/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25,28).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
N-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide has a molecular weight of 408.49 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 118796328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).