2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione

C15H21F3N4OS2 — CID 89000602

IUPAC2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione
SMILESFC(F)(F)c1nnc(N2CCN(C(=S)COC3CCCCC3)CC2)s1
InChIInChI=1S/C15H21F3N4OS2/c16-15(17,18)13-19-20-14(25-13)22-8-6-21(7-9-22)12(24)10-23-11-4-2-1-3-5-11/h11H,1-10H2
InChIKeyTXKXVJBEYOPSAM-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.36
Rot. Bonds4

About 2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione

2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione (PubChem CID 89000602) has the molecular formula C15H21F3N4OS2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione.

Molecular Properties

Compound Name2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione
PubChem CID89000602
Molecular FormulaC15H21F3N4OS2
Molecular Weight394.49 g/mol
Exact Mass394.11
IUPAC Name2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione
SMILESFC(F)(F)c1nnc(N2CCN(C(=S)COC3CCCCC3)CC2)s1
InChIInChI=1S/C15H21F3N4OS2/c16-15(17,18)13-19-20-14(25-13)22-8-6-21(7-9-22)12(24)10-23-11-4-2-1-3-5-11/h11H,1-10H2
InChIKeyTXKXVJBEYOPSAM-UHFFFAOYSA-N
XLogP3.36
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(Oxolan-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 122145529
2-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 124618098
2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 124618099
2-[4-(2-Propan-2-yloxyethyl)piperazin-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 133492184
N-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-N-methyl-5-(trifluoromethyl)-1,3,4-thiadiazol-2-amine
CID 133539173

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione?
The IUPAC name of 2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione (CID 89000602) is 2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione.
What is the SMILES notation for 2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione?
The canonical SMILES for 2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione is FC(F)(F)c1nnc(N2CCN(C(=S)COC3CCCCC3)CC2)s1.
What is the InChIKey of 2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione?
The InChIKey is TXKXVJBEYOPSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4OS2/c16-15(17,18)13-19-20-14(25-13)22-8-6-21(7-9-22)12(24)10-23-11-4-2-1-3-5-11/h11H,1-10H2.
What are the key properties of 2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione?
2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione has a molecular weight of 394.49 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyloxy-1-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]ethanethione is sourced from PubChem (CID 89000602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).