4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one

C13H23N3OS — CID 79960093

IUPAC4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one
SMILESCC(C)CN1C(=O)N=C(N)C12CSCC(C)(C)C2
InChIInChI=1S/C13H23N3OS/c1-9(2)5-16-11(17)15-10(14)13(16)6-12(3,4)7-18-8-13/h9H,5-8H2,1-4H3,(H2,14,15,17)
InChIKeyIPKDQPVVGGPNHQ-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.34
Rot. Bonds2

About 4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one

4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 79960093) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one
PubChem CID79960093
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one
SMILESCC(C)CN1C(=O)N=C(N)C12CSCC(C)(C)C2
InChIInChI=1S/C13H23N3OS/c1-9(2)5-16-11(17)15-10(14)13(16)6-12(3,4)7-18-8-13/h9H,5-8H2,1-4H3,(H2,14,15,17)
InChIKeyIPKDQPVVGGPNHQ-UHFFFAOYSA-N
XLogP2.34
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one (CID 79960093) is 4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one is CC(C)CN1C(=O)N=C(N)C12CSCC(C)(C)C2.
What is the InChIKey of 4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is IPKDQPVVGGPNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-9(2)5-16-11(17)15-10(14)13(16)6-12(3,4)7-18-8-13/h9H,5-8H2,1-4H3,(H2,14,15,17).
What are the key properties of 4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one?
4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 269.41 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7,7-dimethyl-1-(2-methylpropyl)-9-thia-1,3-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 79960093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).