4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide

C19H18F6N4OS — CID 53257172

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C19H18F6N4OS/c1-30-16-4-2-3-15(26-16)27-17(31)29-7-5-28(6-8-29)14-10-12(18(20,21)22)9-13(11-14)19(23,24)25/h2-4,9-11H,5-8H2,1H3,(H,26,27,31)
InChIKeyCSCLCUMOUYBNMW-UHFFFAOYSA-N
MW464.44 g/mol
LogP4.65
Rot. Bonds3

About 4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide

4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide (PubChem CID 53257172) has the molecular formula C19H18F6N4OS and a molecular weight of 464.44 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide
PubChem CID53257172
Molecular FormulaC19H18F6N4OS
Molecular Weight464.44 g/mol
Exact Mass464.11
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide
SMILESCOc1cccc(NC(=S)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C19H18F6N4OS/c1-30-16-4-2-3-15(26-16)27-17(31)29-7-5-28(6-8-29)14-10-12(18(20,21)22)9-13(11-14)19(23,24)25/h2-4,9-11H,5-8H2,1H3,(H,26,27,31)
InChIKeyCSCLCUMOUYBNMW-UHFFFAOYSA-N
XLogP4.65
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.65
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 4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide (CID 53257172) is 4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide is COc1cccc(NC(=S)N2CCN(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide?
The InChIKey is CSCLCUMOUYBNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N4OS/c1-30-16-4-2-3-15(26-16)27-17(31)29-7-5-28(6-8-29)14-10-12(18(20,21)22)9-13(11-14)19(23,24)25/h2-4,9-11H,5-8H2,1H3,(H,26,27,31).
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide?
4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide has a molecular weight of 464.44 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-N-(6-methoxy-2-pyridinyl)piperazine-1-carbothioamide is sourced from PubChem (CID 53257172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).