methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

C9H17N3O4S2 — CID 5486289

IUPACmethyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCCOC(=O)N(C)SN(C)C(=O)O/N=C(/C)SC
InChIInChI=1S/C9H17N3O4S2/c1-6-15-8(13)11(3)18-12(4)9(14)16-10-7(2)17-5/h6H2,1-5H3/b10-7-
InChIKeyVEHYYCRDMUUZEQ-YFHOEESVSA-N
MW295.39 g/mol
LogP2.40
Rot. Bonds4

About methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (PubChem CID 5486289) has the molecular formula C9H17N3O4S2 and a molecular weight of 295.39 g/mol. Its IUPAC name is methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
PubChem CID5486289
Molecular FormulaC9H17N3O4S2
Molecular Weight295.39 g/mol
Exact Mass295.07
IUPAC Namemethyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCCOC(=O)N(C)SN(C)C(=O)O/N=C(/C)SC
InChIInChI=1S/C9H17N3O4S2/c1-6-15-8(13)11(3)18-12(4)9(14)16-10-7(2)17-5/h6H2,1-5H3/b10-7-
InChIKeyVEHYYCRDMUUZEQ-YFHOEESVSA-N
XLogP2.40
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-[butyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate
CID 139663860
methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 143167326
ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate
CID 54546689
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
methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 6510020
methyl N-[methyl-[methyl-[4-[4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxyphenyl]sulfanylphenoxy]carbonylamino]sulfanylcarbamoyl]oxyethanimidothioate
CID 3061340
methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
CID 5360870
methyl N-[methyl(phenyl)carbamoyl]oxyethanimidothioate
CID 173368997
methyl (1E)-N-[methyl-[2-methylpropyl-(2-sulfanylidene-1,3,2λ5-benzodioxaphosphol-2-yl)amino]sulfanylcarbamoyl]oxyethanimidothioate
CID 88733596
methyl N-[[N-chloro-2-[ethyl(phenoxy)phosphinothioyl]anilino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 88814837
propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate
CID 57076311

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (CID 5486289) is methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is CCOC(=O)N(C)SN(C)C(=O)O/N=C(/C)SC.
What is the InChIKey of methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is VEHYYCRDMUUZEQ-YFHOEESVSA-N. The full InChI is InChI=1S/C9H17N3O4S2/c1-6-15-8(13)11(3)18-12(4)9(14)16-10-7(2)17-5/h6H2,1-5H3/b10-7-.
What are the key properties of methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 295.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 5486289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).