methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate

C13H20N3O3PS3 — CID 148919711

IUPACmethyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
SMILESCOP(=S)(c1ccccc1)N(C)SCNC(=O)ON=C(C)SC
InChIInChI=1S/C13H20N3O3PS3/c1-11(22-4)15-19-13(17)14-10-23-16(2)20(21,18-3)12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,14,17)
InChIKeyOEQZAXQTJWLREY-UHFFFAOYSA-N
MW393.50 g/mol
LogP3.23
Rot. Bonds7

About methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate

methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate (PubChem CID 148919711) has the molecular formula C13H20N3O3PS3 and a molecular weight of 393.50 g/mol. Its IUPAC name is methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
PubChem CID148919711
Molecular FormulaC13H20N3O3PS3
Molecular Weight393.50 g/mol
Exact Mass393.04
IUPAC Namemethyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
SMILESCOP(=S)(c1ccccc1)N(C)SCNC(=O)ON=C(C)SC
InChIInChI=1S/C13H20N3O3PS3/c1-11(22-4)15-19-13(17)14-10-23-16(2)20(21,18-3)12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,14,17)
InChIKeyOEQZAXQTJWLREY-UHFFFAOYSA-N
XLogP3.23
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate
CID 88776706
methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
CID 88776813
methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
CID 177462973
methyl N-[methyl(phenyl)carbamoyl]oxyethanimidothioate
CID 173368997
methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 88814837
N-ethyl-N-[methoxy(phenyl)phosphinothioyl]ethanamine
CID 12584057
methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate
CID 6510011
[(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium
CID 173428184
methoxymethylsulfanyl-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxophosphanium
CID 151204970
methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
CID 3061340
[(E)-1-phenylethylideneamino] N-ethylcarbamate
CID 121217910
methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate
CID 88733596

Frequently Asked Questions

What is the IUPAC name of methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The IUPAC name of methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate (CID 148919711) is methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate.
What is the SMILES notation for methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The canonical SMILES for methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate is COP(=S)(c1ccccc1)N(C)SCNC(=O)ON=C(C)SC.
What is the InChIKey of methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The InChIKey is OEQZAXQTJWLREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N3O3PS3/c1-11(22-4)15-19-13(17)14-10-23-16(2)20(21,18-3)12-8-6-5-7-9-12/h5-9H,10H2,1-4H3,(H,14,17).
What are the key properties of methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate has a molecular weight of 393.50 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate is sourced from PubChem (CID 148919711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).