morpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate

C12H23N3O3S2 — CID 135051117

IUPACmorpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate
SMILESC1COCC[NH2+]1.CC(NC(=S)[S-])C(=O)N1CCOCC1
InChIInChI=1S/C8H14N2O2S2.C4H9NO/c1-6(9-8(13)14)7(11)10-2-4-12-5-3-10;1-3-6-4-2-5-1/h6H,2-5H2,1H3,(H2,9,13,14);5H,1-4H2
InChIKeyTZIXIMKWKNOOGK-UHFFFAOYSA-N
MW321.47 g/mol
LogP-1.76
Rot. Bonds2

About morpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate

morpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate (PubChem CID 135051117) has the molecular formula C12H23N3O3S2 and a molecular weight of 321.47 g/mol. Its IUPAC name is morpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate.

Molecular Properties

Compound Namemorpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate
PubChem CID135051117
Molecular FormulaC12H23N3O3S2
Molecular Weight321.47 g/mol
Exact Mass321.12
IUPAC Namemorpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate
SMILESC1COCC[NH2+]1.CC(NC(=S)[S-])C(=O)N1CCOCC1
InChIInChI=1S/C8H14N2O2S2.C4H9NO/c1-6(9-8(13)14)7(11)10-2-4-12-5-3-10;1-3-6-4-2-5-1/h6H,2-5H2,1H3,(H2,9,13,14);5H,1-4H2
InChIKeyTZIXIMKWKNOOGK-UHFFFAOYSA-N
XLogP-1.76
TPSA67.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 5-1.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of morpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate?
The IUPAC name of morpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate (CID 135051117) is morpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate.
What is the SMILES notation for morpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate?
The canonical SMILES for morpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate is C1COCC[NH2+]1.CC(NC(=S)[S-])C(=O)N1CCOCC1.
What is the InChIKey of morpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate?
The InChIKey is TZIXIMKWKNOOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2S2.C4H9NO/c1-6(9-8(13)14)7(11)10-2-4-12-5-3-10;1-3-6-4-2-5-1/h6H,2-5H2,1H3,(H2,9,13,14);5H,1-4H2.
What are the key properties of morpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate?
morpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate has a molecular weight of 321.47 g/mol, XLogP of -1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-ium;N-(1-morpholin-4-yl-1-oxopropan-2-yl)carbamodithioate is sourced from PubChem (CID 135051117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).