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

C20H27N3O2S — CID 90768750

IUPACO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate
SMILESS=C(NC1CCCCC1)ON1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C20H27N3O2S/c26-19(21-17-9-5-2-6-10-17)24-23-13-11-20(12-14-23)15-18(22-25-20)16-7-3-1-4-8-16/h1,3-4,7-8,15,17,22H,2,5-6,9-14H2,(H,21,26)
InChIKeyWZDAGELXSSHCSH-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.54
Rot. Bonds3

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

O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate (PubChem CID 90768750) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate.

Molecular Properties

Compound NameO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate
PubChem CID90768750
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC NameO-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate
SMILESS=C(NC1CCCCC1)ON1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C20H27N3O2S/c26-19(21-17-9-5-2-6-10-17)24-23-13-11-20(12-14-23)15-18(22-25-20)16-7-3-1-4-8-16/h1,3-4,7-8,15,17,22H,2,5-6,9-14H2,(H,21,26)
InChIKeyWZDAGELXSSHCSH-UHFFFAOYSA-N
XLogP3.54
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.54
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
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-cyclohexylcarbamate
CID 90917075
N-cyclopentyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91154691
N-(cyclohexylmethyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91201902
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
CID 91231389
N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91413692
O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
CID 90714130
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate
CID 90728388
O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
CID 90733827
3-Phenyl-1-oxa-2,9-diazaspiro[4.5]dec-3-ene
CID 90757823

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-cyclohexylcarbamothioate?
The IUPAC name of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate (CID 90768750) is O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate.
What is the SMILES notation for O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate?
The canonical SMILES for O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate is S=C(NC1CCCCC1)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-cyclohexylcarbamothioate?
The InChIKey is WZDAGELXSSHCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c26-19(21-17-9-5-2-6-10-17)24-23-13-11-20(12-14-23)15-18(22-25-20)16-7-3-1-4-8-16/h1,3-4,7-8,15,17,22H,2,5-6,9-14H2,(H,21,26).
What are the key properties of O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate?
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate has a molecular weight of 373.52 g/mol, XLogP of 3.54, 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-cyclohexylcarbamothioate is sourced from PubChem (CID 90768750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).