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

C21H25F3N4OS — CID 134429275

IUPACN-(4,6-dimethyl-2-pyridinyl)-3-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)C(CO)C2)c1
InChIInChI=1S/C21H25F3N4OS/c1-14-9-15(2)25-19(10-14)26-20(30)28-8-7-27(18(12-28)13-29)11-16-3-5-17(6-4-16)21(22,23)24/h3-6,9-10,18,29H,7-8,11-13H2,1-2H3,(H,25,26,30)
InChIKeyCIRINRRRKRRGOS-UHFFFAOYSA-N
MW438.52 g/mol
LogP3.59
Rot. Bonds4

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

N-(4,6-dimethyl-2-pyridinyl)-3-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (PubChem CID 134429275) has the molecular formula C21H25F3N4OS and a molecular weight of 438.52 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-3-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-3-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
PubChem CID134429275
Molecular FormulaC21H25F3N4OS
Molecular Weight438.52 g/mol
Exact Mass438.17
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-3-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)C(CO)C2)c1
InChIInChI=1S/C21H25F3N4OS/c1-14-9-15(2)25-19(10-14)26-20(30)28-8-7-27(18(12-28)13-29)11-16-3-5-17(6-4-16)21(22,23)24/h3-6,9-10,18,29H,7-8,11-13H2,1-2H3,(H,25,26,30)
InChIKeyCIRINRRRKRRGOS-UHFFFAOYSA-N
XLogP3.59
TPSA51.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.59
H-Bond Donors ≤ 52
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-(4,6-dimethyl-2-pyridinyl)-3-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-3-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide (CID 134429275) is N-(4,6-dimethyl-2-pyridinyl)-3-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-3-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-3-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)C(CO)C2)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-3-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
The InChIKey is CIRINRRRKRRGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4OS/c1-14-9-15(2)25-19(10-14)26-20(30)28-8-7-27(18(12-28)13-29)11-16-3-5-17(6-4-16)21(22,23)24/h3-6,9-10,18,29H,7-8,11-13H2,1-2H3,(H,25,26,30).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-3-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide?
N-(4,6-dimethyl-2-pyridinyl)-3-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide has a molecular weight of 438.52 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-3-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide is sourced from PubChem (CID 134429275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).