methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

C12H26N3O5PS2 — CID 6510020

IUPACmethyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCCOP(=O)(OCC)N(SN(C)C(=O)O/N=C(/C)SC)C(C)C
InChIInChI=1S/C12H26N3O5PS2/c1-8-18-21(17,19-9-2)15(10(3)4)23-14(6)12(16)20-13-11(5)22-7/h10H,8-9H2,1-7H3/b13-11-
InChIKeyKRZWARAFKHUJIY-QBFSEMIESA-N
MW387.46 g/mol
LogP4.21
Rot. Bonds9

About methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (PubChem CID 6510020) has the molecular formula C12H26N3O5PS2 and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
PubChem CID6510020
Molecular FormulaC12H26N3O5PS2
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Namemethyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCCOP(=O)(OCC)N(SN(C)C(=O)O/N=C(/C)SC)C(C)C
InChIInChI=1S/C12H26N3O5PS2/c1-8-18-21(17,19-9-2)15(10(3)4)23-14(6)12(16)20-13-11(5)22-7/h10H,8-9H2,1-7H3/b13-11-
InChIKeyKRZWARAFKHUJIY-QBFSEMIESA-N
XLogP4.21
TPSA80.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 54.21
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 (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 5486289
ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate
CID 54546689
methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 143167326
ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate
CID 54263353
methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate
CID 24837947
ethyl 3-[butyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate
CID 139663860
methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
CID 5360870
methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
CID 3061340
methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate
CID 88733596
propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate
CID 57076311
methyl (1Z)-N-[methyl(phenylsulfanylsulfinyl)carbamoyl]oxyethanimidothioate
CID 6510011
methyl N-[methyl(phenyl)carbamoyl]oxyethanimidothioate
CID 173368997

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (CID 6510020) is methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is CCOP(=O)(OCC)N(SN(C)C(=O)O/N=C(/C)SC)C(C)C.
What is the InChIKey of methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is KRZWARAFKHUJIY-QBFSEMIESA-N. The full InChI is InChI=1S/C12H26N3O5PS2/c1-8-18-21(17,19-9-2)15(10(3)4)23-14(6)12(16)20-13-11(5)22-7/h10H,8-9H2,1-7H3/b13-11-.
What are the key properties of methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 387.46 g/mol, XLogP of 4.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 6510020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).