2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid

C16H28N4O3S2 — CID 87612514

IUPAC2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid
SMILESCSCCC1NC2(CCN(C(=S)NC(C)C)CC2)N(CC(=O)O)C1=O
InChIInChI=1S/C16H28N4O3S2/c1-11(2)17-15(24)19-7-5-16(6-8-19)18-12(4-9-25-3)14(23)20(16)10-13(21)22/h11-12,18H,4-10H2,1-3H3,(H,17,24)(H,21,22)
InChIKeyHUUYHSXGFLKTGS-UHFFFAOYSA-N
MW388.56 g/mol
LogP0.70
Rot. Bonds6

About 2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid

2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid (PubChem CID 87612514) has the molecular formula C16H28N4O3S2 and a molecular weight of 388.56 g/mol. Its IUPAC name is 2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid
PubChem CID87612514
Molecular FormulaC16H28N4O3S2
Molecular Weight388.56 g/mol
Exact Mass388.16
IUPAC Name2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid
SMILESCSCCC1NC2(CCN(C(=S)NC(C)C)CC2)N(CC(=O)O)C1=O
InChIInChI=1S/C16H28N4O3S2/c1-11(2)17-15(24)19-7-5-16(6-8-19)18-12(4-9-25-3)14(23)20(16)10-13(21)22/h11-12,18H,4-10H2,1-3H3,(H,17,24)(H,21,22)
InChIKeyHUUYHSXGFLKTGS-UHFFFAOYSA-N
XLogP0.70
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid?
The IUPAC name of 2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid (CID 87612514) is 2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid is CSCCC1NC2(CCN(C(=S)NC(C)C)CC2)N(CC(=O)O)C1=O.
What is the InChIKey of 2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid?
The InChIKey is HUUYHSXGFLKTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S2/c1-11(2)17-15(24)19-7-5-16(6-8-19)18-12(4-9-25-3)14(23)20(16)10-13(21)22/h11-12,18H,4-10H2,1-3H3,(H,17,24)(H,21,22).
What are the key properties of 2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid?
2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid has a molecular weight of 388.56 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylsulfanylethyl)-3-oxo-8-(propan-2-ylcarbamothioyl)-1,4,8-triazaspiro[4.5]decan-4-yl]acetic acid is sourced from PubChem (CID 87612514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).