8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid

C15H24N4O4S — CID 140528276

IUPAC8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESO=C(O)C1=NOC2(CCN(C(=S)NCCN3CCOCC3)CC2)C1
InChIInChI=1S/C15H24N4O4S/c20-13(21)12-11-15(23-17-12)1-4-19(5-2-15)14(24)16-3-6-18-7-9-22-10-8-18/h1-11H2,(H,16,24)(H,20,21)
InChIKeyKVWUOQPPPQUYIG-UHFFFAOYSA-N
MW356.45 g/mol
LogP-0.11
Rot. Bonds4

About 8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid

8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid (PubChem CID 140528276) has the molecular formula C15H24N4O4S and a molecular weight of 356.45 g/mol. Its IUPAC name is 8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid.

Molecular Properties

Compound Name8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
PubChem CID140528276
Molecular FormulaC15H24N4O4S
Molecular Weight356.45 g/mol
Exact Mass356.15
IUPAC Name8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESO=C(O)C1=NOC2(CCN(C(=S)NCCN3CCOCC3)CC2)C1
InChIInChI=1S/C15H24N4O4S/c20-13(21)12-11-15(23-17-12)1-4-19(5-2-15)14(24)16-3-6-18-7-9-22-10-8-18/h1-11H2,(H,16,24)(H,20,21)
InChIKeyKVWUOQPPPQUYIG-UHFFFAOYSA-N
XLogP-0.11
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 140528274
N-[(4-chlorophenyl)methyl]-8-(3-morpholin-4-ylpropylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxamide
CID 16665229
(5S)-N-(2-morpholin-4-ylethyl)-7-(1,3-thiazole-4-carbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491465
7-[(4-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 131644328
(5S)-7-[(1-methylimidazol-2-yl)methyl]-N-(2-morpholin-4-ylethyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-3-carboxamide
CID 97491451
N-(3-morpholin-4-ylpropyl)azepane-1-carbothioamide
CID 43384645
1-(2-morpholin-4-ylethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 62095713
4-(2-hydroxyphenyl)-N-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide
CID 8627121
8-(2-piperidin-4-ylacetyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid
CID 95043253
4-(3-chlorophenyl)-N-(2-morpholin-4-ylethyl)piperazine-1-carbothioamide
CID 4518994
1-(2-morpholin-4-ylethyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
CID 2974218
N-(2-morpholin-4-ylethyl)carbamodithioate
CID 91929836

Frequently Asked Questions

What is the IUPAC name of 8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid?
The IUPAC name of 8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid (CID 140528276) is 8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid.
What is the SMILES notation for 8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid?
The canonical SMILES for 8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid is O=C(O)C1=NOC2(CCN(C(=S)NCCN3CCOCC3)CC2)C1.
What is the InChIKey of 8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid?
The InChIKey is KVWUOQPPPQUYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4S/c20-13(21)12-11-15(23-17-12)1-4-19(5-2-15)14(24)16-3-6-18-7-9-22-10-8-18/h1-11H2,(H,16,24)(H,20,21).
What are the key properties of 8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid?
8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid has a molecular weight of 356.45 g/mol, XLogP of -0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-morpholin-4-ylethylcarbamothioyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-ene-3-carboxylic acid is sourced from PubChem (CID 140528276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).