2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide

C16H16F3N3OS2 — CID 86620457

IUPAC2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide
SMILESNC(=S)c1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C16H16F3N3OS2/c17-16(18,19)11-3-1-2-4-12(11)23-10-5-7-22(8-6-10)15-21-9-13(25-15)14(20)24/h1-4,9-10H,5-8H2,(H2,20,24)
InChIKeyKYQNCFVVSUQXCM-UHFFFAOYSA-N
MW387.45 g/mol
LogP3.84
Rot. Bonds4

About 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide

2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide (PubChem CID 86620457) has the molecular formula C16H16F3N3OS2 and a molecular weight of 387.45 g/mol. Its IUPAC name is 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide.

Molecular Properties

Compound Name2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide
PubChem CID86620457
Molecular FormulaC16H16F3N3OS2
Molecular Weight387.45 g/mol
Exact Mass387.07
IUPAC Name2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide
SMILESNC(=S)c1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1
InChIInChI=1S/C16H16F3N3OS2/c17-16(18,19)11-3-1-2-4-12(11)23-10-5-7-22(8-6-10)15-21-9-13(25-15)14(20)24/h1-4,9-10H,5-8H2,(H2,20,24)
InChIKeyKYQNCFVVSUQXCM-UHFFFAOYSA-N
XLogP3.84
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide?
The IUPAC name of 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide (CID 86620457) is 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide.
What is the SMILES notation for 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide?
The canonical SMILES for 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide is NC(=S)c1cnc(N2CCC(Oc3ccccc3C(F)(F)F)CC2)s1.
What is the InChIKey of 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide?
The InChIKey is KYQNCFVVSUQXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3OS2/c17-16(18,19)11-3-1-2-4-12(11)23-10-5-7-22(8-6-10)15-21-9-13(25-15)14(20)24/h1-4,9-10H,5-8H2,(H2,20,24).
What are the key properties of 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide?
2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide has a molecular weight of 387.45 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carbothioamide is sourced from PubChem (CID 86620457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).