tert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

C18H22BrN3O2S — CID 53337541

IUPACtert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=S)N2
InChIInChI=1S/C18H22BrN3O2S/c1-17(2,3)24-16(23)22-10-8-18(9-11-22)20-14(15(25)21-18)12-4-6-13(19)7-5-12/h4-7H,8-11H2,1-3H3,(H,21,25)
InChIKeyLYPACFZLHLIBRO-UHFFFAOYSA-N
MW424.36 g/mol
LogP3.90
Rot. Bonds1

About tert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate

tert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 53337541) has the molecular formula C18H22BrN3O2S and a molecular weight of 424.36 g/mol. Its IUPAC name is tert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID53337541
Molecular FormulaC18H22BrN3O2S
Molecular Weight424.36 g/mol
Exact Mass423.06
IUPAC Nametert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=S)N2
InChIInChI=1S/C18H22BrN3O2S/c1-17(2,3)24-16(23)22-10-8-18(9-11-22)20-14(15(25)21-18)12-4-6-13(19)7-5-12/h4-7H,8-11H2,1-3H3,(H,21,25)
InChIKeyLYPACFZLHLIBRO-UHFFFAOYSA-N
XLogP3.90
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (CID 53337541) is tert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=S)N2.
What is the InChIKey of tert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is LYPACFZLHLIBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3O2S/c1-17(2,3)24-16(23)22-10-8-18(9-11-22)20-14(15(25)21-18)12-4-6-13(19)7-5-12/h4-7H,8-11H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 424.36 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 53337541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).