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

C21H20F3N3OS — CID 91099679

IUPAC3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCC3(C=C(c4ccccc4)NO3)CC2)c1
InChIInChI=1S/C21H20F3N3OS/c22-21(23,24)16-7-4-8-17(13-16)25-19(29)27-11-9-20(10-12-27)14-18(26-28-20)15-5-2-1-3-6-15/h1-8,13-14,26H,9-12H2,(H,25,29)
InChIKeyDTQYLHUCQUSUGE-UHFFFAOYSA-N
MW419.47 g/mol
LogP4.81
Rot. Bonds2

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

3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 91099679) has the molecular formula C21H20F3N3OS and a molecular weight of 419.47 g/mol. Its IUPAC name is 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound Name3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID91099679
Molecular FormulaC21H20F3N3OS
Molecular Weight419.47 g/mol
Exact Mass419.13
IUPAC Name3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESFC(F)(F)c1cccc(NC(=S)N2CCC3(C=C(c4ccccc4)NO3)CC2)c1
InChIInChI=1S/C21H20F3N3OS/c22-21(23,24)16-7-4-8-17(13-16)25-19(29)27-11-9-20(10-12-27)14-18(26-28-20)15-5-2-1-3-6-15/h1-8,13-14,26H,9-12H2,(H,25,29)
InChIKeyDTQYLHUCQUSUGE-UHFFFAOYSA-N
XLogP4.81
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.47
LogP ≤ 54.81
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

Ticarbodine
CID 3034015
1-[3-(Dimethylamino)propyl]-1-(phenylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 4969491
4-phenyl-1-[3-(trifluoromethyl)phenyl]-1,3-dihydro-2H-imidazole-2-thione
CID 3374630
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
4-(3-Trifluoromethyl-phenyl)-piperazine-1-carbothioic acid (4-ethyl-phenyl)-amide
CID 1448244
N,4-bis[3-(trifluoromethyl)phenyl]-1-piperazinecarbothioamide
CID 2206391
N-(2,4-difluorophenyl)-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarbothioamide
CID 2211176
N-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1-piperazinecarbothioamide
CID 2265816
1-Benzyl-1-propyl-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2442715
N-(3,5-difluorophenyl)-3-[(4-fluorophenyl)methyl]-1,3-diazinane-1-carbothioamide
CID 4095865

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 91099679) is 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is FC(F)(F)c1cccc(NC(=S)N2CCC3(C=C(c4ccccc4)NO3)CC2)c1.
What is the InChIKey of 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is DTQYLHUCQUSUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3OS/c22-21(23,24)16-7-4-8-17(13-16)25-19(29)27-11-9-20(10-12-27)14-18(26-28-20)15-5-2-1-3-6-15/h1-8,13-14,26H,9-12H2,(H,25,29).
What are the key properties of 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 419.47 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 91099679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).