[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate

C16H22N2O2S2 — CID 87805860

IUPAC[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate
SMILESCC(SC(=S)c1ccccc1)C(=O)NCCN1CCOCC1
InChIInChI=1S/C16H22N2O2S2/c1-13(22-16(21)14-5-3-2-4-6-14)15(19)17-7-8-18-9-11-20-12-10-18/h2-6,13H,7-12H2,1H3,(H,17,19)
InChIKeyAIQQHJKINKLLJG-UHFFFAOYSA-N
MW338.50 g/mol
LogP1.93
Rot. Bonds6

About [1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate

[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate (PubChem CID 87805860) has the molecular formula C16H22N2O2S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is [1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate.

Molecular Properties

Compound Name[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate
PubChem CID87805860
Molecular FormulaC16H22N2O2S2
Molecular Weight338.50 g/mol
Exact Mass338.11
IUPAC Name[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate
SMILESCC(SC(=S)c1ccccc1)C(=O)NCCN1CCOCC1
InChIInChI=1S/C16H22N2O2S2/c1-13(22-16(21)14-5-3-2-4-6-14)15(19)17-7-8-18-9-11-20-12-10-18/h2-6,13H,7-12H2,1H3,(H,17,19)
InChIKeyAIQQHJKINKLLJG-UHFFFAOYSA-N
XLogP1.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-morpholin-4-ylethyl)-2-oxo-2-phenylacetamide
CID 94274550
N-[2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]benzamide
CID 100963826
3-(2-morpholin-4-ylethyl)-1-phenyl-1-propan-2-ylthiourea
CID 5173804
2-amino-N-(2-morpholin-4-ylethyl)-2-phenylacetamide;dihydrochloride
CID 119827759
N-(2-morpholin-4-ylethylcarbamoyl)benzamide
CID 2987060
(2S)-2-amino-N-(2-morpholin-4-ylethyl)-4-phenylbutanamide
CID 104983793
2-(4-methoxyphenyl)sulfanyl-N-(2-morpholin-4-ylethyl)propanamide
CID 46772645
3-methyl-N-[(1S)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]butanamide
CID 95140730
3-methyl-N-[(1R)-2-(2-morpholin-4-ylethylamino)-2-oxo-1-phenylethyl]butanamide
CID 95140732
1-(2-morpholin-4-ylethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 7934135
N-(2-morpholin-4-ylethyl)-2-[(Z)-1-phenylethylideneamino]oxyacetamide
CID 6518108
(2S)-3-hydroxy-N-(2-morpholin-4-ylethyl)-2-(2-phenylpropanoylamino)propanamide
CID 6722979

Frequently Asked Questions

What is the IUPAC name of [1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate?
The IUPAC name of [1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate (CID 87805860) is [1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate.
What is the SMILES notation for [1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate?
The canonical SMILES for [1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate is CC(SC(=S)c1ccccc1)C(=O)NCCN1CCOCC1.
What is the InChIKey of [1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate?
The InChIKey is AIQQHJKINKLLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S2/c1-13(22-16(21)14-5-3-2-4-6-14)15(19)17-7-8-18-9-11-20-12-10-18/h2-6,13H,7-12H2,1H3,(H,17,19).
What are the key properties of [1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate?
[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate has a molecular weight of 338.50 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl] benzenecarbodithioate is sourced from PubChem (CID 87805860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).