methyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate

C11H16N6OS — CID 170856500

IUPACmethyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate
SMILESCS/C(=N\N=C(/N)c1ncccn1)N1CCOCC1
InChIInChI=1S/C11H16N6OS/c1-19-11(17-5-7-18-8-6-17)16-15-9(12)10-13-3-2-4-14-10/h2-4H,5-8H2,1H3,(H2,12,15)/b16-11-
InChIKeyNAEKPEVVUSAPRJ-WJDWOHSUSA-N
MW280.36 g/mol
LogP0.15
Rot. Bonds2

About methyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate

methyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate (PubChem CID 170856500) has the molecular formula C11H16N6OS and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate.

Molecular Properties

Compound Namemethyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate
PubChem CID170856500
Molecular FormulaC11H16N6OS
Molecular Weight280.36 g/mol
Exact Mass280.11
IUPAC Namemethyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate
SMILESCS/C(=N\N=C(/N)c1ncccn1)N1CCOCC1
InChIInChI=1S/C11H16N6OS/c1-19-11(17-5-7-18-8-6-17)16-15-9(12)10-13-3-2-4-14-10/h2-4H,5-8H2,1H3,(H2,12,15)/b16-11-
InChIKeyNAEKPEVVUSAPRJ-WJDWOHSUSA-N
XLogP0.15
TPSA88.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-bis(methylsulfanyl)phosphinothioylmorpholine-4-carboximidothioate
CID 88729252
N'-[(3-methyl-2-pyridinyl)methyl]morpholine-4-carboximidamide
CID 111802374
N-[amino(pyridin-2-yl)methylidene]-N'-phenylmorpholine-4-carboximidamide;hydrochloride
CID 70531275
N'-[(2-methylpyrimidin-4-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 119119928
N'-(4,6-dimethylpyrimidin-2-yl)morpholine-4-carboximidamide;hydrochloride
CID 126476570
2-methylsulfanyl-N-[4-(morpholine-4-carbonyl)phenyl]pyridine-3-carboxamide
CID 155647773
N'-aminopyrimidine-2-carboximidamide;hydrochloride
CID 139228373
methyl (4Z)-N-(2,5-dichlorothiophen-3-yl)sulfonylmorpholine-4-carboximidothioate
CID 134095325
methyl morpholine-4-carbodithioate
CID 5043631
N'-[(2-phenylmethoxy-4-pyridinyl)methyl]morpholine-4-carboximidamide
CID 75467048
N'-[(2-imidazol-1-yl-3-pyridinyl)methyl]morpholine-4-carboximidamide
CID 119118525
2-[(3-morpholin-4-yl-3-oxopropyl)amino]pyridine-3-carboxamide
CID 115578372

Frequently Asked Questions

What is the IUPAC name of methyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate?
The IUPAC name of methyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate (CID 170856500) is methyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate.
What is the SMILES notation for methyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate?
The canonical SMILES for methyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate is CS/C(=N\N=C(/N)c1ncccn1)N1CCOCC1.
What is the InChIKey of methyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate?
The InChIKey is NAEKPEVVUSAPRJ-WJDWOHSUSA-N. The full InChI is InChI=1S/C11H16N6OS/c1-19-11(17-5-7-18-8-6-17)16-15-9(12)10-13-3-2-4-14-10/h2-4H,5-8H2,1H3,(H2,12,15)/b16-11-.
What are the key properties of methyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate?
methyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate has a molecular weight of 280.36 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z)-N-[(Z)-[amino(pyrimidin-2-yl)methylidene]amino]morpholine-4-carboximidothioate is sourced from PubChem (CID 170856500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).