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

C18H19F3N4S — CID 4566836

IUPACN-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C18H19F3N4S/c1-13-5-6-22-16(11-13)23-17(26)25-9-7-24(8-10-25)15-4-2-3-14(12-15)18(19,20)21/h2-6,11-12H,7-10H2,1H3,(H,22,23,26)
InChIKeyRBRSLSDXXMOOCE-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.93
Rot. Bonds2

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

N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (PubChem CID 4566836) has the molecular formula C18H19F3N4S and a molecular weight of 380.44 g/mol. Its IUPAC name is N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
PubChem CID4566836
Molecular FormulaC18H19F3N4S
Molecular Weight380.44 g/mol
Exact Mass380.13
IUPAC NameN-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
SMILESCc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1
InChIInChI=1S/C18H19F3N4S/c1-13-5-6-22-16(11-13)23-17(26)25-9-7-24(8-10-25)15-4-2-3-14(12-15)18(19,20)21/h2-6,11-12H,7-10H2,1H3,(H,22,23,26)
InChIKeyRBRSLSDXXMOOCE-UHFFFAOYSA-N
XLogP3.93
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.93
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-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide (CID 4566836) is N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is Cc1ccnc(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)c1.
What is the InChIKey of N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
The InChIKey is RBRSLSDXXMOOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4S/c1-13-5-6-22-16(11-13)23-17(26)25-9-7-24(8-10-25)15-4-2-3-14(12-15)18(19,20)21/h2-6,11-12H,7-10H2,1H3,(H,22,23,26).
What are the key properties of N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide?
N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide has a molecular weight of 380.44 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 4566836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).