methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate

C15H22N3O4PS3 — CID 88733596

IUPACmethyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate
SMILESCS/C(C)=N/OC(=O)N(C)SN(CC(C)C)P1(=S)Oc2ccccc2O1
InChIInChI=1S/C15H22N3O4PS3/c1-11(2)10-18(26-17(4)15(19)20-16-12(3)25-5)23(24)21-13-8-6-7-9-14(13)22-23/h6-9,11H,10H2,1-5H3/b16-12+
InChIKeyOXCAIMZPXVHWEX-FOWTUZBSSA-N
MW435.53 g/mol
LogP4.97
Rot. Bonds6

About methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate

methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate (PubChem CID 88733596) has the molecular formula C15H22N3O4PS3 and a molecular weight of 435.53 g/mol. Its IUPAC name is methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate
PubChem CID88733596
Molecular FormulaC15H22N3O4PS3
Molecular Weight435.53 g/mol
Exact Mass435.05
IUPAC Namemethyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate
SMILESCS/C(C)=N/OC(=O)N(C)SN(CC(C)C)P1(=S)Oc2ccccc2O1
InChIInChI=1S/C15H22N3O4PS3/c1-11(2)10-18(26-17(4)15(19)20-16-12(3)25-5)23(24)21-13-8-6-7-9-14(13)22-23/h6-9,11H,10H2,1-5H3/b16-12+
InChIKeyOXCAIMZPXVHWEX-FOWTUZBSSA-N
XLogP4.97
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl N-[methyl(phenyl)carbamoyl]oxyethanimidothioate
CID 173368997
[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanyl 2-carbamoyloxyethanimidothioate
CID 88715916
methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 88814837
methyl (1E)-N-[[(2,6-dichlorobenzoyl)-methylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
CID 177462973
methyl (1E)-N-[[[phenyl(propan-2-yloxy)phosphinothioyl]-propan-2-ylamino]sulfanylmethylcarbamoyloxy]ethanimidothioate
CID 88776813
S-methyl N,N-bis(2-methylpropyl)carbamothioate
CID 20780776
3-amino-N-methyl-N-(2-methylpropyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62877738
(E)-N,N-bis(2-methylpropyl)-3-phenylprop-2-enamide
CID 732127
2-[methyl(2-methylpropyl)amino]-2-phenylpropanoic acid
CID 114992186
N-[[dimethyl(propan-2-yloxy)silyl]methyl]-N-[(1S)-1-phenylethyl]acetamide
CID 101412499
benzyl N-ethyl-N-(2-methylpropyl)carbamate
CID 130580876
N-methyl-N',N'-bis(2-methylpropyl)-N-phenyloxamide
CID 108520978

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate (CID 88733596) is methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate is CS/C(C)=N/OC(=O)N(C)SN(CC(C)C)P1(=S)Oc2ccccc2O1.
What is the InChIKey of methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate?
The InChIKey is OXCAIMZPXVHWEX-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H22N3O4PS3/c1-11(2)10-18(26-17(4)15(19)20-16-12(3)25-5)23(24)21-13-8-6-7-9-14(13)22-23/h6-9,11H,10H2,1-5H3/b16-12+.
What are the key properties of methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate?
methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate has a molecular weight of 435.53 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 88733596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).