3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide

C24H35N3OS — CID 91261561

IUPAC3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(C(=S)NC4CCCCC4)CC3)ON2)cc1
InChIInChI=1S/C24H35N3OS/c1-23(2,3)19-11-9-18(10-12-19)21-17-24(28-26-21)13-15-27(16-14-24)22(29)25-20-7-5-4-6-8-20/h9-12,17,20,26H,4-8,13-16H2,1-3H3,(H,25,29)
InChIKeyDWUIYMIBTPETSI-UHFFFAOYSA-N
MW413.63 g/mol
LogP4.90
Rot. Bonds2

About 3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide

3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 91261561) has the molecular formula C24H35N3OS and a molecular weight of 413.63 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID91261561
Molecular FormulaC24H35N3OS
Molecular Weight413.63 g/mol
Exact Mass413.25
IUPAC Name3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(C(=S)NC4CCCCC4)CC3)ON2)cc1
InChIInChI=1S/C24H35N3OS/c1-23(2,3)19-11-9-18(10-12-19)21-17-24(28-26-21)13-15-27(16-14-24)22(29)25-20-7-5-4-6-8-20/h9-12,17,20,26H,4-8,13-16H2,1-3H3,(H,25,29)
InChIKeyDWUIYMIBTPETSI-UHFFFAOYSA-N
XLogP4.90
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.63
LogP ≤ 54.90
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
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-[2,4-di(propan-2-yl)phenyl]-2,5-dihydro-1,2-oxazol-5-yl]ethyl]piperidine-1-carbothioamide
CID 57051657
3-(4-tert-butylphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90718319
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
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
N-cyclooctyl-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90811680

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 91261561) is 3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is CC(C)(C)c1ccc(C2=CC3(CCN(C(=S)NC4CCCCC4)CC3)ON2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is DWUIYMIBTPETSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3OS/c1-23(2,3)19-11-9-18(10-12-19)21-17-24(28-26-21)13-15-27(16-14-24)22(29)25-20-7-5-4-6-8-20/h9-12,17,20,26H,4-8,13-16H2,1-3H3,(H,25,29).
What are the key properties of 3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 413.63 g/mol, XLogP of 4.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-cyclohexyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 91261561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).