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

C20H20ClN3O2S — CID 90803027

IUPACO-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
SMILESS=C(Nc1ccccc1)ON1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C20H20ClN3O2S/c21-16-8-6-15(7-9-16)18-14-20(26-23-18)10-12-24(13-11-20)25-19(27)22-17-4-2-1-3-5-17/h1-9,14,23H,10-13H2,(H,22,27)
InChIKeyCPOXMKIWYSMRNT-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.38
Rot. Bonds3

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

O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate (PubChem CID 90803027) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
PubChem CID90803027
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameO-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
SMILESS=C(Nc1ccccc1)ON1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C20H20ClN3O2S/c21-16-8-6-15(7-9-16)18-14-20(26-23-18)10-12-24(13-11-20)25-19(27)22-17-4-2-1-3-5-17/h1-9,14,23H,10-13H2,(H,22,27)
InChIKeyCPOXMKIWYSMRNT-UHFFFAOYSA-N
XLogP4.38
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.38
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
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate
CID 90802953
[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 90959442
O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate
CID 91129701
[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 91289968
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
CID 91389453
3-(4-chlorophenyl)-N-(2-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91473365
3-(4-chlorophenyl)-N-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91482749
3-(4-chlorophenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91483050
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
CID 91527493
[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[4-chloro-2-(trifluoromethyl)phenyl]carbamate
CID 91587300

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-phenylcarbamothioate?
The IUPAC name of O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate (CID 90803027) is O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate.
What is the SMILES notation for O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate?
The canonical SMILES for O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate is S=C(Nc1ccccc1)ON1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1.
What is the InChIKey of O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate?
The InChIKey is CPOXMKIWYSMRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c21-16-8-6-15(7-9-16)18-14-20(26-23-18)10-12-24(13-11-20)25-19(27)22-17-4-2-1-3-5-17/h1-9,14,23H,10-13H2,(H,22,27).
What are the key properties of O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate?
O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate has a molecular weight of 401.92 g/mol, XLogP of 4.38, 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-phenylcarbamothioate is sourced from PubChem (CID 90803027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).