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

C19H24ClN3O2S — CID 91255230

IUPACO-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
SMILESS=C(NC1CCCC1)ON1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C19H24ClN3O2S/c20-15-7-5-14(6-8-15)17-13-19(25-22-17)9-11-23(12-10-19)24-18(26)21-16-3-1-2-4-16/h5-8,13,16,22H,1-4,9-12H2,(H,21,26)
InChIKeyDAFQVROXSUKIIS-UHFFFAOYSA-N
MW393.94 g/mol
LogP3.80
Rot. Bonds3

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

O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate (PubChem CID 91255230) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate.

Molecular Properties

Compound NameO-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
PubChem CID91255230
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC NameO-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
SMILESS=C(NC1CCCC1)ON1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C19H24ClN3O2S/c20-15-7-5-14(6-8-15)17-13-19(25-22-17)9-11-23(12-10-19)24-18(26)21-16-3-1-2-4-16/h5-8,13,16,22H,1-4,9-12H2,(H,21,26)
InChIKeyDAFQVROXSUKIIS-UHFFFAOYSA-N
XLogP3.80
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.80
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-cyclopentylcarbamothioate
CID 91231389
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate
CID 90728388
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclohexylcarbamothioate
CID 90768750
[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-cyclohexylcarbamate
CID 90784345
O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
CID 90803027
3-(4-Chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90822069
3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90894710
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-(cyclohexylmethyl)carbamothioate
CID 90952247
3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91021578
3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91042543
O-[[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
CID 91110539
[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-phenylethyl)carbamate
CID 91143763

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-cyclopentylcarbamothioate?
The IUPAC name of O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate (CID 91255230) is O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate.
What is the SMILES notation for O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate?
The canonical SMILES for O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate is S=C(NC1CCCC1)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-cyclopentylcarbamothioate?
The InChIKey is DAFQVROXSUKIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c20-15-7-5-14(6-8-15)17-13-19(25-22-17)9-11-23(12-10-19)24-18(26)21-16-3-1-2-4-16/h5-8,13,16,22H,1-4,9-12H2,(H,21,26).
What are the key properties of O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate?
O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate has a molecular weight of 393.94 g/mol, XLogP of 3.80, 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-cyclopentylcarbamothioate is sourced from PubChem (CID 91255230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).