methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate

C20H26N3O3PS3 — CID 88776706

IUPACmethyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate
SMILESCCOP(=S)(c1ccccc1)N(Cc1ccccc1)SCNC(=O)O/N=C(\C)SC
InChIInChI=1S/C20H26N3O3PS3/c1-4-25-27(28,19-13-9-6-10-14-19)23(15-18-11-7-5-8-12-18)30-16-21-20(24)26-22-17(2)29-3/h5-14H,4,15-16H2,1-3H3,(H,21,24)/b22-17+
InChIKeyPJODGVOOACOJFD-OQKWZONESA-N
MW483.62 g/mol
LogP5.19
Rot. Bonds10

About methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate

methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate (PubChem CID 88776706) has the molecular formula C20H26N3O3PS3 and a molecular weight of 483.62 g/mol. Its IUPAC name is methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate
PubChem CID88776706
Molecular FormulaC20H26N3O3PS3
Molecular Weight483.62 g/mol
Exact Mass483.09
IUPAC Namemethyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate
SMILESCCOP(=S)(c1ccccc1)N(Cc1ccccc1)SCNC(=O)O/N=C(\C)SC
InChIInChI=1S/C20H26N3O3PS3/c1-4-25-27(28,19-13-9-6-10-14-19)23(15-18-11-7-5-8-12-18)30-16-21-20(24)26-22-17(2)29-3/h5-14H,4,15-16H2,1-3H3,(H,21,24)/b22-17+
InChIKeyPJODGVOOACOJFD-OQKWZONESA-N
XLogP5.19
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.19
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 N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
CID 148919711
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
[(E)-1-phenylethylideneamino] N-ethylcarbamate
CID 121217910
ethyl N-[benzyl(tert-butyl)amino]carbamate
CID 142916028
N-benzyl-N-diethoxyphosphorylethanamine
CID 13268716
ethyl N-[2-[benzyl(methylsulfonyl)amino]ethyl]carbamate
CID 113066591
methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate
CID 6510011
N,N-dibenzyl-2-diethoxyphosphorylacetamide
CID 11100843
1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea
CID 135448703
benzene;ethyl N-benzylcarbamate
CID 67715166

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The IUPAC name of methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate (CID 88776706) is methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate.
What is the SMILES notation for methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The canonical SMILES for methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate is CCOP(=S)(c1ccccc1)N(Cc1ccccc1)SCNC(=O)O/N=C(\C)SC.
What is the InChIKey of methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The InChIKey is PJODGVOOACOJFD-OQKWZONESA-N. The full InChI is InChI=1S/C20H26N3O3PS3/c1-4-25-27(28,19-13-9-6-10-14-19)23(15-18-11-7-5-8-12-18)30-16-21-20(24)26-22-17(2)29-3/h5-14H,4,15-16H2,1-3H3,(H,21,24)/b22-17+.
What are the key properties of methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate has a molecular weight of 483.62 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate is sourced from PubChem (CID 88776706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).