tert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate

C20H33N3O3S — CID 142544368

IUPACtert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCNC(=S)C1CCC(C2=NOC3(CCN(C(=O)OC(C)(C)C)CC3)C2)CC1
InChIInChI=1S/C20H33N3O3S/c1-19(2,3)25-18(24)23-11-9-20(10-12-23)13-16(22-26-20)14-5-7-15(8-6-14)17(27)21-4/h14-15H,5-13H2,1-4H3,(H,21,27)
InChIKeyHIUARBFWYVPJDL-UHFFFAOYSA-N
MW395.57 g/mol
LogP3.89
Rot. Bonds2

About tert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate

tert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate (PubChem CID 142544368) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is tert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
PubChem CID142544368
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC Nametert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate
SMILESCNC(=S)C1CCC(C2=NOC3(CCN(C(=O)OC(C)(C)C)CC3)C2)CC1
InChIInChI=1S/C20H33N3O3S/c1-19(2,3)25-18(24)23-11-9-20(10-12-23)13-16(22-26-20)14-5-7-15(8-6-14)17(27)21-4/h14-15H,5-13H2,1-4H3,(H,21,27)
InChIKeyHIUARBFWYVPJDL-UHFFFAOYSA-N
XLogP3.89
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (5R)-3-bromo-1-oxa-2,7-diazaspiro[4.4]non-2-ene-7-carboxylate
CID 58134908
tert-butyl 2-(bromomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 138987543
tert-butyl (3S)-3-bromo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 41417340
3-O-tert-butyl 10-O-methyl 3-azaspiro[5.5]undecane-3,10-dicarboxylate
CID 171921915
tert-butyl 4-methyl-4-(methylcarbamoyl)piperidine-1-carboxylate
CID 121418713
tert-butyl 3-formyl-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 171372841
tert-butyl 2,4-dioxo-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 155577232
tert-butyl 3-cyclopropyl-1,2,8-triazaspiro[4.5]deca-1,3-diene-8-carboxylate
CID 134950579
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl 3-(ethylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 170119756
tert-butyl 3-(N'-hydroxycarbamimidoyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 86657867
tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
CID 156503670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate (CID 142544368) is tert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate is CNC(=S)C1CCC(C2=NOC3(CCN(C(=O)OC(C)(C)C)CC3)C2)CC1.
What is the InChIKey of tert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
The InChIKey is HIUARBFWYVPJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-19(2,3)25-18(24)23-11-9-20(10-12-23)13-16(22-26-20)14-5-7-15(8-6-14)17(27)21-4/h14-15H,5-13H2,1-4H3,(H,21,27).
What are the key properties of tert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate?
tert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate has a molecular weight of 395.57 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(methylcarbamothioyl)cyclohexyl]-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-8-carboxylate is sourced from PubChem (CID 142544368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).