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

C22H19F6N3OS — CID 91160065

IUPACN-[3-(trifluoromethyl)phenyl]-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)Nc4cccc(C(F)(F)F)c4)CC3)ON2)cc1
InChIInChI=1S/C22H19F6N3OS/c23-21(24,25)15-6-4-14(5-7-15)18-13-20(32-30-18)8-10-31(11-9-20)19(33)29-17-3-1-2-16(12-17)22(26,27)28/h1-7,12-13,30H,8-11H2,(H,29,33)
InChIKeyINNKFIPRFLEIFT-UHFFFAOYSA-N
MW487.47 g/mol
LogP5.83
Rot. Bonds2

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

N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 91160065) has the molecular formula C22H19F6N3OS and a molecular weight of 487.47 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID91160065
Molecular FormulaC22H19F6N3OS
Molecular Weight487.47 g/mol
Exact Mass487.12
IUPAC NameN-[3-(trifluoromethyl)phenyl]-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)Nc4cccc(C(F)(F)F)c4)CC3)ON2)cc1
InChIInChI=1S/C22H19F6N3OS/c23-21(24,25)15-6-4-14(5-7-15)18-13-20(32-30-18)8-10-31(11-9-20)19(33)29-17-3-1-2-16(12-17)22(26,27)28/h1-7,12-13,30H,8-11H2,(H,29,33)
InChIKeyINNKFIPRFLEIFT-UHFFFAOYSA-N
XLogP5.83
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 55.83
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

1-[2-[1-Benzyl-piperidin-4-yl]ethyl]-3-(3-trifluoromethylphenyl)thiourea
CID 10025196
4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1342930
4-(3-Trifluoromethyl-phenyl)-piperazine-1-carbothioic acid (2,5-dimethyl-phenyl)-amide
CID 1429157
N,4-bis[3-(trifluoromethyl)phenyl]-1-piperazinecarbothioamide
CID 2206391
N-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarbothioamide
CID 2265816
1-Benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2442715
N-(3-methylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 8615611
N-phenyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1109250
4-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 5260669
N-(4-fluorophenyl)-4-(4-(trifluoromethyl)benzyl)piperazine-1-carbothioamide
CID 45368551
4-(4-(trifluoromethyl)benzyl)-N-(4-(trifluoromethyl)phenyl)piperazine-1-carbothioamide
CID 146037857
1-(1-Benzyl-4-piperidyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2401165

Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 91160065) is N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for N-[3-(trifluoromethyl)phenyl]-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)Nc4cccc(C(F)(F)F)c4)CC3)ON2)cc1.
What is the InChIKey of N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is INNKFIPRFLEIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3OS/c23-21(24,25)15-6-4-14(5-7-15)18-13-20(32-30-18)8-10-31(11-9-20)19(33)29-17-3-1-2-16(12-17)22(26,27)28/h1-7,12-13,30H,8-11H2,(H,29,33).
What are the key properties of N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 487.47 g/mol, XLogP of 5.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 91160065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).