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

C19H20ClF3N4S — CID 53257176

IUPAC4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C19H20ClF3N4S/c1-12-9-13(2)24-17(10-12)25-18(28)27-7-5-26(6-8-27)16-4-3-14(11-15(16)20)19(21,22)23/h3-4,9-11H,5-8H2,1-2H3,(H,24,25,28)
InChIKeyBPVFEOBAXMBJQD-UHFFFAOYSA-N
MW428.91 g/mol
LogP4.89
Rot. Bonds2

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

4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 53257176) has the molecular formula C19H20ClF3N4S and a molecular weight of 428.91 g/mol. Its IUPAC name is 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID53257176
Molecular FormulaC19H20ClF3N4S
Molecular Weight428.91 g/mol
Exact Mass428.10
IUPAC Name4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide
SMILESCc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C19H20ClF3N4S/c1-12-9-13(2)24-17(10-12)25-18(28)27-7-5-26(6-8-27)16-4-3-14(11-15(16)20)19(21,22)23/h3-4,9-11H,5-8H2,1-2H3,(H,24,25,28)
InChIKeyBPVFEOBAXMBJQD-UHFFFAOYSA-N
XLogP4.89
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.91
LogP ≤ 54.89
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 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide (CID 53257176) is 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3Cl)CC2)c1.
What is the InChIKey of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is BPVFEOBAXMBJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N4S/c1-12-9-13(2)24-17(10-12)25-18(28)27-7-5-26(6-8-27)16-4-3-14(11-15(16)20)19(21,22)23/h3-4,9-11H,5-8H2,1-2H3,(H,24,25,28).
What are the key properties of 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide?
4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 428.91 g/mol, XLogP of 4.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-(trifluoromethyl)phenyl]-N-(4,6-dimethyl-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 53257176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).