O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate

C21H20F3N3O2S — CID 90802953

IUPACO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate
SMILESFC(F)(F)c1cccc(NC(=S)ON2CCC3(C=C(c4ccccc4)NO3)CC2)c1
InChIInChI=1S/C21H20F3N3O2S/c22-21(23,24)16-7-4-8-17(13-16)25-19(30)28-27-11-9-20(10-12-27)14-18(26-29-20)15-5-2-1-3-6-15/h1-8,13-14,26H,9-12H2,(H,25,30)
InChIKeyJTZDHSFRYQLQSN-UHFFFAOYSA-N
MW435.47 g/mol
LogP4.74
Rot. Bonds3

About O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate

O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate (PubChem CID 90802953) has the molecular formula C21H20F3N3O2S and a molecular weight of 435.47 g/mol. Its IUPAC name is O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate.

Molecular Properties

Compound NameO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate
PubChem CID90802953
Molecular FormulaC21H20F3N3O2S
Molecular Weight435.47 g/mol
Exact Mass435.12
IUPAC NameO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate
SMILESFC(F)(F)c1cccc(NC(=S)ON2CCC3(C=C(c4ccccc4)NO3)CC2)c1
InChIInChI=1S/C21H20F3N3O2S/c22-21(23,24)16-7-4-8-17(13-16)25-19(30)28-27-11-9-20(10-12-27)14-18(26-29-20)15-5-2-1-3-6-15/h1-8,13-14,26H,9-12H2,(H,25,30)
InChIKeyJTZDHSFRYQLQSN-UHFFFAOYSA-N
XLogP4.74
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate
CID 87764053
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate
CID 87764078
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-phenylcarbamothioate
CID 87764819
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 90724015
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclohexylcarbamothioate
CID 90734156
N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90807036
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate
CID 90843532
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate
CID 90857957
3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90863698
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
CID 90872074
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-propylphenyl)carbamate
CID 90887199
3-(4-methylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90905064

Frequently Asked Questions

What is the IUPAC name of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The IUPAC name of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate (CID 90802953) is O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate.
What is the SMILES notation for O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The canonical SMILES for O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate is FC(F)(F)c1cccc(NC(=S)ON2CCC3(C=C(c4ccccc4)NO3)CC2)c1.
What is the InChIKey of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The InChIKey is JTZDHSFRYQLQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2S/c22-21(23,24)16-7-4-8-17(13-16)25-19(30)28-27-11-9-20(10-12-27)14-18(26-29-20)15-5-2-1-3-6-15/h1-8,13-14,26H,9-12H2,(H,25,30).
What are the key properties of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate?
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate has a molecular weight of 435.47 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate is sourced from PubChem (CID 90802953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).