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

C12H20N4O3S — CID 82148934

IUPAC2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide
SMILESNC(=S)CN1C(=O)NC2(CCN(CCCO)CC2)C1=O
InChIInChI=1S/C12H20N4O3S/c13-9(20)8-16-10(18)12(14-11(16)19)2-5-15(6-3-12)4-1-7-17/h17H,1-8H2,(H2,13,20)(H,14,19)
InChIKeyQLCYYWZLPKBUGA-UHFFFAOYSA-N
MW300.38 g/mol
LogP-0.96
Rot. Bonds5

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

2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide (PubChem CID 82148934) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide.

Molecular Properties

Compound Name2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide
PubChem CID82148934
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide
SMILESNC(=S)CN1C(=O)NC2(CCN(CCCO)CC2)C1=O
InChIInChI=1S/C12H20N4O3S/c13-9(20)8-16-10(18)12(14-11(16)19)2-5-15(6-3-12)4-1-7-17/h17H,1-8H2,(H2,13,20)(H,14,19)
InChIKeyQLCYYWZLPKBUGA-UHFFFAOYSA-N
XLogP-0.96
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide?
The IUPAC name of 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide (CID 82148934) is 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide.
What is the SMILES notation for 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide?
The canonical SMILES for 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide is NC(=S)CN1C(=O)NC2(CCN(CCCO)CC2)C1=O.
What is the InChIKey of 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide?
The InChIKey is QLCYYWZLPKBUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3S/c13-9(20)8-16-10(18)12(14-11(16)19)2-5-15(6-3-12)4-1-7-17/h17H,1-8H2,(H2,13,20)(H,14,19).
What are the key properties of 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide?
2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide has a molecular weight of 300.38 g/mol, XLogP of -0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(3-hydroxypropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethanethioamide is sourced from PubChem (CID 82148934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).