N-(4,6-dimethyl-2-pyridinyl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide

C21H25F3N4S — CID 134429278

IUPACN-(4,6-dimethyl-2-pyridinyl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H25F3N4S/c1-14-10-16(3)25-19(11-14)26-20(29)28-8-6-27(7-9-28)13-17-5-4-15(2)18(12-17)21(22,23)24/h4-5,10-12H,6-9,13H2,1-3H3,(H,25,26,29)
InChIKeySVALIQJIAYEKDM-UHFFFAOYSA-N
MW422.52 g/mol
LogP4.54
Rot. Bonds3

About N-(4,6-dimethyl-2-pyridinyl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide

N-(4,6-dimethyl-2-pyridinyl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (PubChem CID 134429278) has the molecular formula C21H25F3N4S and a molecular weight of 422.52 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
PubChem CID134429278
Molecular FormulaC21H25F3N4S
Molecular Weight422.52 g/mol
Exact Mass422.18
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C)c(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C21H25F3N4S/c1-14-10-16(3)25-19(11-14)26-20(29)28-8-6-27(7-9-28)13-17-5-4-15(2)18(12-17)21(22,23)24/h4-5,10-12H,6-9,13H2,1-3H3,(H,25,26,29)
InChIKeySVALIQJIAYEKDM-UHFFFAOYSA-N
XLogP4.54
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.54
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-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (CID 134429278) is N-(4,6-dimethyl-2-pyridinyl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C)c(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The InChIKey is SVALIQJIAYEKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4S/c1-14-10-16(3)25-19(11-14)26-20(29)28-8-6-27(7-9-28)13-17-5-4-15(2)18(12-17)21(22,23)24/h4-5,10-12H,6-9,13H2,1-3H3,(H,25,26,29).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
N-(4,6-dimethyl-2-pyridinyl)-4-[[4-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide has a molecular weight of 422.52 g/mol, XLogP of 4.54, 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-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 134429278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).