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

C19H21F3N4OS — CID 53257104

IUPACN-(4,6-dimethyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3cccc(OC(F)(F)F)c3)CC2)c1
InChIInChI=1S/C19H21F3N4OS/c1-13-10-14(2)23-17(11-13)24-18(28)26-8-6-25(7-9-26)15-4-3-5-16(12-15)27-19(20,21)22/h3-5,10-12H,6-9H2,1-2H3,(H,23,24,28)
InChIKeyDYMUNDVULGLTMX-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.12
Rot. Bonds3

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

N-(4,6-dimethyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide (PubChem CID 53257104) has the molecular formula C19H21F3N4OS and a molecular weight of 410.47 g/mol. Its IUPAC name is N-(4,6-dimethyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(4,6-dimethyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
PubChem CID53257104
Molecular FormulaC19H21F3N4OS
Molecular Weight410.47 g/mol
Exact Mass410.14
IUPAC NameN-(4,6-dimethyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3cccc(OC(F)(F)F)c3)CC2)c1
InChIInChI=1S/C19H21F3N4OS/c1-13-10-14(2)23-17(11-13)24-18(28)26-8-6-25(7-9-26)15-4-3-5-16(12-15)27-19(20,21)22/h3-5,10-12H,6-9H2,1-2H3,(H,23,24,28)
InChIKeyDYMUNDVULGLTMX-UHFFFAOYSA-N
XLogP4.12
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.12
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-(4,6-dimethyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The IUPAC name of N-(4,6-dimethyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide (CID 53257104) is N-(4,6-dimethyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide.
What is the SMILES notation for N-(4,6-dimethyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The canonical SMILES for N-(4,6-dimethyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(c3cccc(OC(F)(F)F)c3)CC2)c1.
What is the InChIKey of N-(4,6-dimethyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
The InChIKey is DYMUNDVULGLTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4OS/c1-13-10-14(2)23-17(11-13)24-18(28)26-8-6-25(7-9-26)15-4-3-5-16(12-15)27-19(20,21)22/h3-5,10-12H,6-9H2,1-2H3,(H,23,24,28).
What are the key properties of N-(4,6-dimethyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide?
N-(4,6-dimethyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide has a molecular weight of 410.47 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethyl-2-pyridinyl)-4-[3-(trifluoromethoxy)phenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 53257104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).