methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate

C10H17N3O3S — CID 5368045

IUPACmethyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate
SMILESCOC(=O)C/N=C(\C)NC(=S)N1CCOCC1
InChIInChI=1S/C10H17N3O3S/c1-8(11-7-9(14)15-2)12-10(17)13-3-5-16-6-4-13/h3-7H2,1-2H3,(H,11,12,17)
InChIKeyDAXZHGVNSWSVAG-UHFFFAOYSA-N
MW259.33 g/mol
LogP-0.22
Rot. Bonds2

About methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate

methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate (PubChem CID 5368045) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate
PubChem CID5368045
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Namemethyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate
SMILESCOC(=O)C/N=C(\C)NC(=S)N1CCOCC1
InChIInChI=1S/C10H17N3O3S/c1-8(11-7-9(14)15-2)12-10(17)13-3-5-16-6-4-13/h3-7H2,1-2H3,(H,11,12,17)
InChIKeyDAXZHGVNSWSVAG-UHFFFAOYSA-N
XLogP-0.22
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(morpholine-4-carbothioylamino)-(3-nitrophenyl)methylidene]amino]acetate
CID 5367974
(E)-N-(morpholine-4-carbothioyl)but-2-enamide
CID 13494821
tert-butyl N-(morpholine-4-carbothioyl)carbamate
CID 24894287
2,2-diethyl-N,N'-bis(morpholine-4-carbothioyl)propanediamide
CID 27236176
methyl 3-(morpholine-4-carbothioylsulfanyl)propanoate
CID 3421253
N-[C-(4-methoxyphenyl)-N-phenacylcarbonimidoyl]morpholine-4-carbothioamide
CID 10548842
4-morpholin-4-yl-4-sulfanylidenebutan-2-one
CID 126484570
methyl morpholine-4-carboxylate
CID 12575354
methyl 2-morpholin-4-ylacetate
CID 1268178
ethyl 3-morpholin-4-yl-3-sulfanylidenepropanoate
CID 131855286
methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate
CID 4584644
3-bromo-4-(2-methoxyethoxy)-N-(morpholine-4-carbothioyl)benzamide
CID 17356881

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate?
The IUPAC name of methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate (CID 5368045) is methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate.
What is the SMILES notation for methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate?
The canonical SMILES for methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate is COC(=O)C/N=C(\C)NC(=S)N1CCOCC1.
What is the InChIKey of methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate?
The InChIKey is DAXZHGVNSWSVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-8(11-7-9(14)15-2)12-10(17)13-3-5-16-6-4-13/h3-7H2,1-2H3,(H,11,12,17).
What are the key properties of methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate?
methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate has a molecular weight of 259.33 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(morpholine-4-carbothioylamino)ethylideneamino]acetate is sourced from PubChem (CID 5368045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).