N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide

C23H33N3OS — CID 91099719

IUPACN-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESCc1ccc(C2=CC3(CCN(C(=S)NC4CCCCCCC4)CC3)ON2)cc1
InChIInChI=1S/C23H33N3OS/c1-18-9-11-19(12-10-18)21-17-23(27-25-21)13-15-26(16-14-23)22(28)24-20-7-5-3-2-4-6-8-20/h9-12,17,20,25H,2-8,13-16H2,1H3,(H,24,28)
InChIKeyQQWIXYFQBFGZBQ-UHFFFAOYSA-N
MW399.60 g/mol
LogP4.69
Rot. Bonds2

About N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide

N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 91099719) has the molecular formula C23H33N3OS and a molecular weight of 399.60 g/mol. Its IUPAC name is N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound NameN-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID91099719
Molecular FormulaC23H33N3OS
Molecular Weight399.60 g/mol
Exact Mass399.23
IUPAC NameN-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESCc1ccc(C2=CC3(CCN(C(=S)NC4CCCCCCC4)CC3)ON2)cc1
InChIInChI=1S/C23H33N3OS/c1-18-9-11-19(12-10-18)21-17-23(27-25-21)13-15-26(16-14-23)22(28)24-20-7-5-3-2-4-6-8-20/h9-12,17,20,25H,2-8,13-16H2,1H3,(H,24,28)
InChIKeyQQWIXYFQBFGZBQ-UHFFFAOYSA-N
XLogP4.69
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.60
LogP ≤ 54.69
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-cyclohexylcarbamothioate
CID 90734156
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 91099719) is N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is Cc1ccc(C2=CC3(CCN(C(=S)NC4CCCCCCC4)CC3)ON2)cc1.
What is the InChIKey of N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is QQWIXYFQBFGZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3OS/c1-18-9-11-19(12-10-18)21-17-23(27-25-21)13-15-26(16-14-23)22(28)24-20-7-5-3-2-4-6-8-20/h9-12,17,20,25H,2-8,13-16H2,1H3,(H,24,28).
What are the key properties of N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 399.60 g/mol, XLogP of 4.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 91099719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).