methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

C11H18N4O4S3 — CID 143167326

IUPACmethyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESC=CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC
InChIInChI=1S/C11H18N4O4S3/c1-7-21-9(3)13-19-11(17)15(5)22-14(4)10(16)18-12-8(2)20-6/h7H,1H2,2-6H3/b12-8+,13-9+
InChIKeyHHUACYHTHCETLN-QHKWOANTSA-N
MW366.49 g/mol
LogP3.59
Rot. Bonds5

About methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (PubChem CID 143167326) has the molecular formula C11H18N4O4S3 and a molecular weight of 366.49 g/mol. Its IUPAC name is methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
PubChem CID143167326
Molecular FormulaC11H18N4O4S3
Molecular Weight366.49 g/mol
Exact Mass366.05
IUPAC Namemethyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESC=CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC
InChIInChI=1S/C11H18N4O4S3/c1-7-21-9(3)13-19-11(17)15(5)22-14(4)10(16)18-12-8(2)20-6/h7H,1H2,2-6H3/b12-8+,13-9+
InChIKeyHHUACYHTHCETLN-QHKWOANTSA-N
XLogP3.59
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]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

methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 5486289
methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate
CID 24837947
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
4-[methyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylcarbamoyl]oxybenzoic acid
CID 54051687
methyl N-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 54244948
ethyl 3-[butyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate
CID 139663860
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
propan-2-yl N-[methyl-[[methyl-(1-propan-2-ylsulfanylethylideneamino)oxycarbonylamino]disulfanyl]carbamoyl]oxyethanimidothioate
CID 57076311
methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 4109
methyl N-[[[[2-(dimethylamino)-1-methylsulfanyl-2-oxoethylidene]amino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxy-2-(2,2-dimethylhydrazinyl)-2-oxoethanimidothioate
CID 163360409

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (CID 143167326) is methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is C=CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC.
What is the InChIKey of methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is HHUACYHTHCETLN-QHKWOANTSA-N. The full InChI is InChI=1S/C11H18N4O4S3/c1-7-21-9(3)13-19-11(17)15(5)22-14(4)10(16)18-12-8(2)20-6/h7H,1H2,2-6H3/b12-8+,13-9+.
What are the key properties of methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 366.49 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 143167326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).