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

C24H29N3OS — CID 90718319

IUPAC3-(4-tert-butylphenyl)-N-phenyl-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/C24H29N3OS/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/h4-12,17,26H,13-16H2,1-3H3,(H,25,29)
InChIKeySBNZTPZDPBMDMO-UHFFFAOYSA-N
MW407.58 g/mol
LogP5.09
Rot. Bonds2

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

3-(4-tert-butylphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 90718319) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID90718319
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name3-(4-tert-butylphenyl)-N-phenyl-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/C24H29N3OS/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/h4-12,17,26H,13-16H2,1-3H3,(H,25,29)
InChIKeySBNZTPZDPBMDMO-UHFFFAOYSA-N
XLogP5.09
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.09
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

3-(4-tert-butylphenyl)-N-[3-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87782667
N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carbothioamide
CID 87783301
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
N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
CID 90807036
O-[[3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-en-8-yl]] N-(4-tert-butylphenyl)carbamothioate
CID 90843532
N-(4-ethylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90890073
N-(4-tert-butylphenyl)-3-(4-fluorophenyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90903267
N-(2-tert-butyl-6-methylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90917604
N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90958943
N-phenyl-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91041463
N-(2-propylphenyl)-3-[4-(trifluoromethyl)phenyl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 91098319

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 90718319) is 3-(4-tert-butylphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-phenyl-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-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is SBNZTPZDPBMDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/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/h4-12,17,26H,13-16H2,1-3H3,(H,25,29).
What are the key properties of 3-(4-tert-butylphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
3-(4-tert-butylphenyl)-N-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 407.58 g/mol, XLogP of 5.09, 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-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 90718319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).