N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide

C21H26F3N3OS — CID 91413692

IUPACN-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESFC(F)(F)c1ccc(C2=CC3(CCN(C(=S)NC4CCCCC4)CC3)ON2)cc1
InChIInChI=1S/C21H26F3N3OS/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(28-26-18)10-12-27(13-11-20)19(29)25-17-4-2-1-3-5-17/h6-9,14,17,26H,1-5,10-13H2,(H,25,29)
InChIKeyBUUKWHYNCDFAAZ-UHFFFAOYSA-N
MW425.52 g/mol
LogP4.62
Rot. Bonds2

About N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide

N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 91413692) has the molecular formula C21H26F3N3OS and a molecular weight of 425.52 g/mol. Its IUPAC name is N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID91413692
Molecular FormulaC21H26F3N3OS
Molecular Weight425.52 g/mol
Exact Mass425.17
IUPAC NameN-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESFC(F)(F)c1ccc(C2=CC3(CCN(C(=S)NC4CCCCC4)CC3)ON2)cc1
InChIInChI=1S/C21H26F3N3OS/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(28-26-18)10-12-27(13-11-20)19(29)25-17-4-2-1-3-5-17/h6-9,14,17,26H,1-5,10-13H2,(H,25,29)
InChIKeyBUUKWHYNCDFAAZ-UHFFFAOYSA-N
XLogP4.62
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.52
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclohexylcarbamothioate
CID 90734156
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate
CID 90799398
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate
CID 90857957
N-cyclooctyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90900652
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-cyclohexylcarbamate
CID 90917075
N-[(4-methylphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91047608
3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91099679
N-(2-phenylethyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91141557
N-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91154691
N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91160065
N-(cyclohexylmethyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91201902
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
CID 91231389

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 91413692) is N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is FC(F)(F)c1ccc(C2=CC3(CCN(C(=S)NC4CCCCC4)CC3)ON2)cc1.
What is the InChIKey of N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is BUUKWHYNCDFAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3OS/c22-21(23,24)16-8-6-15(7-9-16)18-14-20(28-26-18)10-12-27(13-11-20)19(29)25-17-4-2-1-3-5-17/h6-9,14,17,26H,1-5,10-13H2,(H,25,29).
What are the key properties of N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 425.52 g/mol, XLogP of 4.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 91413692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).