O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate

C21H19ClF3N3O2S — CID 91129701

IUPACO-[[3-(4-chlorophenyl)-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(c4ccc(Cl)cc4)NO3)CC2)c1
InChIInChI=1S/C21H19ClF3N3O2S/c22-16-6-4-14(5-7-16)18-13-20(30-27-18)8-10-28(11-9-20)29-19(31)26-17-3-1-2-15(12-17)21(23,24)25/h1-7,12-13,27H,8-11H2,(H,26,31)
InChIKeyJYXGBTQWKCQZGZ-UHFFFAOYSA-N
MW469.92 g/mol
LogP5.40
Rot. Bonds3

About O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate

O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate (PubChem CID 91129701) has the molecular formula C21H19ClF3N3O2S and a molecular weight of 469.92 g/mol. Its IUPAC name is O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate.

Molecular Properties

Compound NameO-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate
PubChem CID91129701
Molecular FormulaC21H19ClF3N3O2S
Molecular Weight469.92 g/mol
Exact Mass469.08
IUPAC NameO-[[3-(4-chlorophenyl)-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(c4ccc(Cl)cc4)NO3)CC2)c1
InChIInChI=1S/C21H19ClF3N3O2S/c22-16-6-4-14(5-7-16)18-13-20(30-27-18)8-10-28(11-9-20)29-19(31)26-17-3-1-2-15(12-17)21(23,24)25/h1-7,12-13,27H,8-11H2,(H,26,31)
InChIKeyJYXGBTQWKCQZGZ-UHFFFAOYSA-N
XLogP5.40
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 55.40
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-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate
CID 87764824
3-(4-chlorophenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90708567
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 90787751
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate
CID 90802953
N-[(4-chlorophenyl)methyl]-8-[[3-(trifluoromethyl)phenyl]carbamothioyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 90834617
[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 90959442
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 91006342
3-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91099403
3-phenyl-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91099679
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
CID 91221884
3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91238536
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91266489

Frequently Asked Questions

What is the IUPAC name of O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The IUPAC name of O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate (CID 91129701) is O-[[3-(4-chlorophenyl)-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-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The canonical SMILES for O-[[3-(4-chlorophenyl)-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(c4ccc(Cl)cc4)NO3)CC2)c1.
What is the InChIKey of O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate?
The InChIKey is JYXGBTQWKCQZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O2S/c22-16-6-4-14(5-7-16)18-13-20(30-27-18)8-10-28(11-9-20)29-19(31)26-17-3-1-2-15(12-17)21(23,24)25/h1-7,12-13,27H,8-11H2,(H,26,31).
What are the key properties of O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate?
O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate has a molecular weight of 469.92 g/mol, XLogP of 5.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate is sourced from PubChem (CID 91129701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).