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

C25H37N3OS — CID 91165646

IUPAC3-(4-tert-butylphenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(C(=S)NCC4CCCCC4)CC3)ON2)cc1
InChIInChI=1S/C25H37N3OS/c1-24(2,3)21-11-9-20(10-12-21)22-17-25(29-27-22)13-15-28(16-14-25)23(30)26-18-19-7-5-4-6-8-19/h9-12,17,19,27H,4-8,13-16,18H2,1-3H3,(H,26,30)
InChIKeyKXYRBBNGHUVUBC-UHFFFAOYSA-N
MW427.66 g/mol
LogP5.15
Rot. Bonds3

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

3-(4-tert-butylphenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (PubChem CID 91165646) has the molecular formula C25H37N3OS and a molecular weight of 427.66 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
PubChem CID91165646
Molecular FormulaC25H37N3OS
Molecular Weight427.66 g/mol
Exact Mass427.27
IUPAC Name3-(4-tert-butylphenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide
SMILESCC(C)(C)c1ccc(C2=CC3(CCN(C(=S)NCC4CCCCC4)CC3)ON2)cc1
InChIInChI=1S/C25H37N3OS/c1-24(2,3)21-11-9-20(10-12-21)22-17-25(29-27-22)13-15-28(16-14-25)23(30)26-18-19-7-5-4-6-8-19/h9-12,17,19,27H,4-8,13-16,18H2,1-3H3,(H,26,30)
InChIKeyKXYRBBNGHUVUBC-UHFFFAOYSA-N
XLogP5.15
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.66
LogP ≤ 55.15
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-(cyclohexylmethyl)carbamothioate
CID 90857957
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
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
N-[2-(4-tert-butylphenyl)ethyl]-3-phenyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carboxamide
CID 90864831

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide (CID 91165646) is 3-(4-tert-butylphenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is CC(C)(C)c1ccc(C2=CC3(CCN(C(=S)NCC4CCCCC4)CC3)ON2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
The InChIKey is KXYRBBNGHUVUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3OS/c1-24(2,3)21-11-9-20(10-12-21)22-17-25(29-27-22)13-15-28(16-14-25)23(30)26-18-19-7-5-4-6-8-19/h9-12,17,19,27H,4-8,13-16,18H2,1-3H3,(H,26,30).
What are the key properties of 3-(4-tert-butylphenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide?
3-(4-tert-butylphenyl)-N-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide has a molecular weight of 427.66 g/mol, XLogP of 5.15, 3 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-(cyclohexylmethyl)-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-8-carbothioamide is sourced from PubChem (CID 91165646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).