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

C19H25N3O2S — CID 6621336

IUPACtert-butyl 3-(4-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCc1ccc(C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)NC2=S)cc1
InChIInChI=1S/C19H25N3O2S/c1-13-5-7-14(8-6-13)15-16(25)21-19(20-15)9-11-22(12-10-19)17(23)24-18(2,3)4/h5-8H,9-12H2,1-4H3,(H,21,25)
InChIKeyAEKWEMJIFXQYIQ-UHFFFAOYSA-N
MW359.50 g/mol
LogP3.44
Rot. Bonds1

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

tert-butyl 3-(4-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 6621336) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is tert-butyl 3-(4-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID6621336
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Nametert-butyl 3-(4-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCc1ccc(C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)NC2=S)cc1
InChIInChI=1S/C19H25N3O2S/c1-13-5-7-14(8-6-13)15-16(25)21-19(20-15)9-11-22(12-10-19)17(23)24-18(2,3)4/h5-8H,9-12H2,1-4H3,(H,21,25)
InChIKeyAEKWEMJIFXQYIQ-UHFFFAOYSA-N
XLogP3.44
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 53.44
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-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 3-(4-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (CID 6621336) is tert-butyl 3-(4-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 3-(4-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is Cc1ccc(C2=NC3(CCN(C(=O)OC(C)(C)C)CC3)NC2=S)cc1.
What is the InChIKey of tert-butyl 3-(4-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is AEKWEMJIFXQYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-13-5-7-14(8-6-13)15-16(25)21-19(20-15)9-11-22(12-10-19)17(23)24-18(2,3)4/h5-8H,9-12H2,1-4H3,(H,21,25).
What are the key properties of tert-butyl 3-(4-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 3-(4-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 359.50 g/mol, XLogP of 3.44, 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-methylphenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 6621336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).