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

C22H30ClN3OS — CID 91021578

IUPAC3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESS=C(NC1CCCCCCC1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C22H30ClN3OS/c23-18-10-8-17(9-11-18)20-16-22(27-25-20)12-14-26(15-13-22)21(28)24-19-6-4-2-1-3-5-7-19/h8-11,16,19,25H,1-7,12-15H2,(H,24,28)
InChIKeyKNMHJTILUJDNBF-UHFFFAOYSA-N
MW420.02 g/mol
LogP5.04
Rot. Bonds2

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

3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 91021578) has the molecular formula C22H30ClN3OS and a molecular weight of 420.02 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID91021578
Molecular FormulaC22H30ClN3OS
Molecular Weight420.02 g/mol
Exact Mass419.18
IUPAC Name3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESS=C(NC1CCCCCCC1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1
InChIInChI=1S/C22H30ClN3OS/c23-18-10-8-17(9-11-18)20-16-22(27-25-20)12-14-26(15-13-22)21(28)24-19-6-4-2-1-3-5-7-19/h8-11,16,19,25H,1-7,12-15H2,(H,24,28)
InChIKeyKNMHJTILUJDNBF-UHFFFAOYSA-N
XLogP5.04
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.02
LogP ≤ 55.04
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

N-cyclooctyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90900652
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-cyclooctylcarbamothioate
CID 90728388
N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90811680
3-(4-Chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene
CID 90822069
3-(4-chlorophenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90852195
3-(4-chlorophenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90894710
3-(4-chlorophenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91042543
N-cyclooctyl-3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91099719
N-benzyl-3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91151324
N-(cyclohexylmethyl)-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 91169802
O-[[3-(4-chlorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-cyclopentylcarbamothioate
CID 91255230
[8-(cyclooctylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl] N-[(4-chlorophenyl)methyl]carbamate
CID 91259619

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of 3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 91021578) is 3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is S=C(NC1CCCCCCC1)N1CCC2(C=C(c3ccc(Cl)cc3)NO2)CC1.
What is the InChIKey of 3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is KNMHJTILUJDNBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3OS/c23-18-10-8-17(9-11-18)20-16-22(27-25-20)12-14-26(15-13-22)21(28)24-19-6-4-2-1-3-5-7-19/h8-11,16,19,25H,1-7,12-15H2,(H,24,28).
What are the key properties of 3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 420.02 g/mol, XLogP of 5.04, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-cyclooctyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 91021578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).