methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate

C17H28N3O3PS3 — CID 88776813

IUPACmethyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
SMILESCS/C(C)=N/OC(=O)NCSN(C(C)C)P(=S)(OC(C)C)c1ccccc1
InChIInChI=1S/C17H28N3O3PS3/c1-13(2)20(27-12-18-17(21)22-19-15(5)26-6)24(25,23-14(3)4)16-10-8-7-9-11-16/h7-11,13-14H,12H2,1-6H3,(H,18,21)/b19-15+
InChIKeyVFNPJFXFZSMORE-XDJHFCHBSA-N
MW449.60 g/mol
LogP4.79
Rot. Bonds9

About methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate

methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate (PubChem CID 88776813) has the molecular formula C17H28N3O3PS3 and a molecular weight of 449.60 g/mol. Its IUPAC name is methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
PubChem CID88776813
Molecular FormulaC17H28N3O3PS3
Molecular Weight449.60 g/mol
Exact Mass449.10
IUPAC Namemethyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
SMILESCS/C(C)=N/OC(=O)NCSN(C(C)C)P(=S)(OC(C)C)c1ccccc1
InChIInChI=1S/C17H28N3O3PS3/c1-13(2)20(27-12-18-17(21)22-19-15(5)26-6)24(25,23-14(3)4)16-10-8-7-9-11-16/h7-11,13-14H,12H2,1-6H3,(H,18,21)/b19-15+
InChIKeyVFNPJFXFZSMORE-XDJHFCHBSA-N
XLogP4.79
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.79
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'}

Analyze methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate with MolForge

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Related Compounds

methyl N-[[[methoxy(phenyl)phosphinothioyl]-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
CID 148919711
methyl (1E)-N-[[benzyl-[ethoxy(phenyl)phosphinothioyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate
CID 88776706
methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
CID 177462973
methyl N-[methyl(phenyl)carbamoyl]oxyethanimidothioate
CID 173368997
4-diphenylphosphinothioylpentan-2-one
CID 134862641
methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate
CID 88733596
[(E)-1-phenylethylideneamino] N-ethylcarbamate
CID 121217910
methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 88814837
(E)-3-[benzyl-di(propan-2-yloxy)phosphorylamino]-2-cyano-4-sulfanylbut-2-enamide
CID 141174127
methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
CID 3061340
ethyl N-[[amino-(N-phenylanilino)methylidene]amino]carbamate
CID 3415463
phenyl N-(2-methylsulfanylpropyl)carbamate
CID 115759417

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The IUPAC name of methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate (CID 88776813) is methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate.
What is the SMILES notation for methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The canonical SMILES for methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate is CS/C(C)=N/OC(=O)NCSN(C(C)C)P(=S)(OC(C)C)c1ccccc1.
What is the InChIKey of methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The InChIKey is VFNPJFXFZSMORE-XDJHFCHBSA-N. The full InChI is InChI=1S/C17H28N3O3PS3/c1-13(2)20(27-12-18-17(21)22-19-15(5)26-6)24(25,23-14(3)4)16-10-8-7-9-11-16/h7-11,13-14H,12H2,1-6H3,(H,18,21)/b19-15+.
What are the key properties of methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate has a molecular weight of 449.60 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate is sourced from PubChem (CID 88776813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).