4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one

C11H15N3OS — CID 114420743

IUPAC4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C12CCCSC2
InChIInChI=1S/C11H15N3OS/c1-3-8(2)14-10(15)13-9(12)11(14)5-4-6-16-7-11/h1,8H,4-7H2,2H3,(H2,12,13,15)
InChIKeyXEJOHXFBDWFPCX-UHFFFAOYSA-N
MW237.33 g/mol
LogP1.07
Rot. Bonds1

About 4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one

4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 114420743) has the molecular formula C11H15N3OS and a molecular weight of 237.33 g/mol. Its IUPAC name is 4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one
PubChem CID114420743
Molecular FormulaC11H15N3OS
Molecular Weight237.33 g/mol
Exact Mass237.09
IUPAC Name4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C12CCCSC2
InChIInChI=1S/C11H15N3OS/c1-3-8(2)14-10(15)13-9(12)11(14)5-4-6-16-7-11/h1,8H,4-7H2,2H3,(H2,12,13,15)
InChIKeyXEJOHXFBDWFPCX-UHFFFAOYSA-N
XLogP1.07
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one
CID 114420737
4-amino-1-but-3-yn-2-yl-7,7,9,9-tetramethyl-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 114420644
4-amino-1-but-3-yn-2-yl-8-ethyl-1,3-diazaspiro[4.6]undec-3-en-2-one
CID 114420905
4-amino-1-but-3-yn-2-yl-7,7-dioxo-7λ6-thia-1,3-diazaspiro[4.4]non-3-en-2-one
CID 114420955
4'-amino-1'-but-3-yn-2-ylspiro[1,3-dihydroindene-2,5'-imidazole]-2'-one
CID 114420730
4-amino-1-but-3-yn-2-yl-N,N-dimethyl-2-oxo-1,3,8-triazaspiro[4.5]dec-3-ene-8-carboxamide
CID 114420842
4-amino-1-but-3-yn-2-yl-6,6-dimethyl-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 114420729
4-amino-1-but-3-yn-2-yl-7-cyclopropyl-8-methyl-1,3,7-triazaspiro[4.4]non-3-en-2-one
CID 114420789
4-amino-1-but-3-yn-2-yl-5-(cyclobutylmethyl)-5-methylimidazol-2-one
CID 114420647
tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate
CID 114420631
4-amino-1-propan-2-yl-7-oxa-1,3-diazaspiro[4.4]non-3-en-2-one
CID 79967305
4-amino-6,6-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 79960511

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one (CID 114420743) is 4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one is C#CC(C)N1C(=O)N=C(N)C12CCCSC2.
What is the InChIKey of 4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is XEJOHXFBDWFPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3OS/c1-3-8(2)14-10(15)13-9(12)11(14)5-4-6-16-7-11/h1,8H,4-7H2,2H3,(H2,12,13,15).
What are the key properties of 4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one?
4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 237.33 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-but-3-yn-2-yl-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 114420743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).