O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate

C24H29N3O2S — CID 91035641

IUPACO-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(OC(=S)Nc4ccccc4)CC3)ON2)cc1
InChIInChI=1S/C24H29N3O2S/c1-23(2,3)19-11-9-18(10-12-19)21-17-24(29-26-21)13-15-27(16-14-24)28-22(30)25-20-7-5-4-6-8-20/h4-12,17,26H,13-16H2,1-3H3,(H,25,30)
InChIKeyGLGQHSDZQVJYCB-UHFFFAOYSA-N
MW423.58 g/mol
LogP5.02
Rot. Bonds3

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

O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate (PubChem CID 91035641) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate.

Molecular Properties

Compound NameO-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
PubChem CID91035641
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC NameO-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(OC(=S)Nc4ccccc4)CC3)ON2)cc1
InChIInChI=1S/C24H29N3O2S/c1-23(2,3)19-11-9-18(10-12-19)21-17-24(29-26-21)13-15-27(16-14-24)28-22(30)25-20-7-5-4-6-8-20/h4-12,17,26H,13-16H2,1-3H3,(H,25,30)
InChIKeyGLGQHSDZQVJYCB-UHFFFAOYSA-N
XLogP5.02
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.02
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-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-[3-(trifluoromethyl)phenyl]carbamothioate
CID 87764080
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate
CID 87771248
3-(4-tert-butylphenyl)-N-(3-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90701249
3-(4-tert-butylphenyl)-N-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90799149
O-[(3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl)] N-[3-(trifluoromethyl)phenyl]carbamothioate
CID 90802953
N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90807036
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(4-propan-2-ylphenyl)carbamate
CID 90829597
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate
CID 90843532
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-[2-(trifluoromethyl)phenyl]carbamate
CID 90905689
[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-tert-butyl-6-methylphenyl)carbamate
CID 90961752
[3-(4-methylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
CID 91004027
[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl] N-(2-fluorophenyl)carbamate
CID 91045271

Frequently Asked Questions

What is the IUPAC name of O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate?
The IUPAC name of O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate (CID 91035641) is O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate.
What is the SMILES notation for O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate?
The canonical SMILES for O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate is CC(C)(C)c1ccc(C2=CC3(CCN(OC(=S)Nc4ccccc4)CC3)ON2)cc1.
What is the InChIKey of O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate?
The InChIKey is GLGQHSDZQVJYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-23(2,3)19-11-9-18(10-12-19)21-17-24(29-26-21)13-15-27(16-14-24)28-22(30)25-20-7-5-4-6-8-20/h4-12,17,26H,13-16H2,1-3H3,(H,25,30).
What are the key properties of O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate?
O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate has a molecular weight of 423.58 g/mol, XLogP of 5.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[[3-(4-tert-butylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-phenylcarbamothioate is sourced from PubChem (CID 91035641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).