ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate

C22H32N4O3S — CID 11553795

IUPACethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate
SMILESCCOC(=O)CC(C)NC(=S)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2C
InChIInChI=1S/C22H32N4O3S/c1-4-29-19(27)14-16(2)23-21(30)26-12-10-22(11-13-26)24-18(20(28)25(22)3)15-17-8-6-5-7-9-17/h5-9,16,18,24H,4,10-15H2,1-3H3,(H,23,30)
InChIKeyBXGBWDKJARXZJA-UHFFFAOYSA-N
MW432.59 g/mol
LogP1.67
Rot. Bonds6

About ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate

ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate (PubChem CID 11553795) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate
PubChem CID11553795
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Nameethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate
SMILESCCOC(=O)CC(C)NC(=S)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2C
InChIInChI=1S/C22H32N4O3S/c1-4-29-19(27)14-16(2)23-21(30)26-12-10-22(11-13-26)24-18(20(28)25(22)3)15-17-8-6-5-7-9-17/h5-9,16,18,24H,4,10-15H2,1-3H3,(H,23,30)
InChIKeyBXGBWDKJARXZJA-UHFFFAOYSA-N
XLogP1.67
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 51.67
H-Bond Donors ≤ 52
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 ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate?
The IUPAC name of ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate (CID 11553795) is ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate.
What is the SMILES notation for ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate?
The canonical SMILES for ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate is CCOC(=O)CC(C)NC(=S)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2C.
What is the InChIKey of ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate?
The InChIKey is BXGBWDKJARXZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-4-29-19(27)14-16(2)23-21(30)26-12-10-22(11-13-26)24-18(20(28)25(22)3)15-17-8-6-5-7-9-17/h5-9,16,18,24H,4,10-15H2,1-3H3,(H,23,30).
What are the key properties of ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate?
ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate has a molecular weight of 432.59 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-benzyl-4-methyl-3-oxo-1,4,8-triazaspiro[4.5]decane-8-carbothioyl)amino]butanoate is sourced from PubChem (CID 11553795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).