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

C22H31N3O2S — CID 90728388

IUPACO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate
SMILESS=C(NC1CCCCCCC1)ON1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C22H31N3O2S/c28-21(23-19-11-7-2-1-3-8-12-19)26-25-15-13-22(14-16-25)17-20(24-27-22)18-9-5-4-6-10-18/h4-6,9-10,17,19,24H,1-3,7-8,11-16H2,(H,23,28)
InChIKeyHGLPZKOFKJNIQT-UHFFFAOYSA-N
MW401.58 g/mol
LogP4.32
Rot. Bonds3

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

O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate (PubChem CID 90728388) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate.

Molecular Properties

Compound NameO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate
PubChem CID90728388
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC NameO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate
SMILESS=C(NC1CCCCCCC1)ON1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C22H31N3O2S/c28-21(23-19-11-7-2-1-3-8-12-19)26-25-15-13-22(14-16-25)17-20(24-27-22)18-9-5-4-6-10-18/h4-6,9-10,17,19,24H,1-3,7-8,11-16H2,(H,23,28)
InChIKeyHGLPZKOFKJNIQT-UHFFFAOYSA-N
XLogP4.32
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.32
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-3-en-8-yl]] N-cyclohexylcarbamothioate
CID 90734156
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclooctylcarbamothioate
CID 90799398
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(cyclohexylmethyl)carbamothioate
CID 90857957
N-cyclooctyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90900652
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
CID 91231389
O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
CID 90733827
N-(cyclohexylmethyl)-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90766754
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate
CID 90768750
N-cyclopentyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90779542
N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90811680
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-cyclohexylcarbamate
CID 90829383
(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl) N-(2-phenylethyl)carbamate
CID 90854688

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-cyclooctylcarbamothioate?
The IUPAC name of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate (CID 90728388) is O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate.
What is the SMILES notation for O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate?
The canonical SMILES for O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate is S=C(NC1CCCCCCC1)ON1CCC2(C=C(c3ccccc3)NO2)CC1.
What is the InChIKey of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate?
The InChIKey is HGLPZKOFKJNIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c28-21(23-19-11-7-2-1-3-8-12-19)26-25-15-13-22(14-16-25)17-20(24-27-22)18-9-5-4-6-10-18/h4-6,9-10,17,19,24H,1-3,7-8,11-16H2,(H,23,28).
What are the key properties of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate?
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate has a molecular weight of 401.58 g/mol, XLogP of 4.32, 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-cyclooctylcarbamothioate is sourced from PubChem (CID 90728388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).