3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide

C11H18N4O2S — CID 82148895

IUPAC3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide
SMILESCN1C(=O)NC2(CCN(CCC(N)=S)CC2)C1=O
InChIInChI=1S/C11H18N4O2S/c1-14-9(16)11(13-10(14)17)3-6-15(7-4-11)5-2-8(12)18/h2-7H2,1H3,(H2,12,18)(H,13,17)
InChIKeyZGNLGCPABWPZKE-UHFFFAOYSA-N
MW270.36 g/mol
LogP-0.32
Rot. Bonds3

About 3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide

3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide (PubChem CID 82148895) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide.

Molecular Properties

Compound Name3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide
PubChem CID82148895
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide
SMILESCN1C(=O)NC2(CCN(CCC(N)=S)CC2)C1=O
InChIInChI=1S/C11H18N4O2S/c1-14-9(16)11(13-10(14)17)3-6-15(7-4-11)5-2-8(12)18/h2-7H2,1H3,(H2,12,18)(H,13,17)
InChIKeyZGNLGCPABWPZKE-UHFFFAOYSA-N
XLogP-0.32
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanoic acid
CID 82148087
4-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)butanoic acid
CID 82148983
2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide
CID 82148934
3-methyl-8-[5-oxo-5-(2,4,5-trimethoxyphenyl)pentyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 18931144
3-(2-aminoethyl)-8-pentyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 82147866
3-(azepan-1-yl)propanethioamide
CID 24698723
2-[3-(2-aminoethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]-N-propylacetamide
CID 94751894
N-(3-fluorophenyl)-2-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)acetamide
CID 18569566
N-(2-aminoethyl)-3-(8-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl)propanamide
CID 94755207
8-[2-(4-benzylpiperidin-1-yl)acetyl]-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 46978311
3-(4,4-dimethyl-2-oxopiperidin-1-yl)propanethioamide
CID 126989654
4-[8-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]butanoic acid
CID 82148990

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide?
The IUPAC name of 3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide (CID 82148895) is 3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide.
What is the SMILES notation for 3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide?
The canonical SMILES for 3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide is CN1C(=O)NC2(CCN(CCC(N)=S)CC2)C1=O.
What is the InChIKey of 3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide?
The InChIKey is ZGNLGCPABWPZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-14-9(16)11(13-10(14)17)3-6-15(7-4-11)5-2-8(12)18/h2-7H2,1H3,(H2,12,18)(H,13,17).
What are the key properties of 3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide?
3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide has a molecular weight of 270.36 g/mol, XLogP of -0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)propanethioamide is sourced from PubChem (CID 82148895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).