N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide

C22H31N3OS — CID 90811680

IUPACN-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESS=C(NC1CCCCCCC1)N1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C22H31N3OS/c27-21(23-19-11-7-2-1-3-8-12-19)25-15-13-22(14-16-25)17-20(24-26-22)18-9-5-4-6-10-18/h4-6,9-10,17,19,24H,1-3,7-8,11-16H2,(H,23,27)
InChIKeyQZRPHSXQZFQQJI-UHFFFAOYSA-N
MW385.58 g/mol
LogP4.38
Rot. Bonds2

About N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide

N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 90811680) has the molecular formula C22H31N3OS and a molecular weight of 385.58 g/mol. Its IUPAC name is N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound NameN-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID90811680
Molecular FormulaC22H31N3OS
Molecular Weight385.58 g/mol
Exact Mass385.22
IUPAC NameN-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESS=C(NC1CCCCCCC1)N1CCC2(C=C(c3ccccc3)NO2)CC1
InChIInChI=1S/C22H31N3OS/c27-21(23-19-11-7-2-1-3-8-12-19)25-15-13-22(14-16-25)17-20(24-26-22)18-9-5-4-6-10-18/h4-6,9-10,17,19,24H,1-3,7-8,11-16H2,(H,23,27)
InChIKeyQZRPHSXQZFQQJI-UHFFFAOYSA-N
XLogP4.38
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-cyclooctylcarbamothioate
CID 90799398
N-cyclooctyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90900652
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
N-cyclohexyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91413692
N-[2-(3-phenyl-2,5-dihydro-1,2-oxazol-5-yl)ethyl]morpholine-4-carbothioamide
CID 57046391
N-[2-[3-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide
CID 57051657
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate
CID 90728388
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
3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90894710

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 90811680) is N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is S=C(NC1CCCCCCC1)N1CCC2(C=C(c3ccccc3)NO2)CC1.
What is the InChIKey of N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is QZRPHSXQZFQQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3OS/c27-21(23-19-11-7-2-1-3-8-12-19)25-15-13-22(14-16-25)17-20(24-26-22)18-9-5-4-6-10-18/h4-6,9-10,17,19,24H,1-3,7-8,11-16H2,(H,23,27).
What are the key properties of N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 385.58 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 90811680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).