methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate

C7H12N2O3S — CID 5360870

IUPACmethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
SMILESCS/C(C)=N/OC(=O)N(C)C(C)=O
InChIInChI=1S/C7H12N2O3S/c1-5(13-4)8-12-7(11)9(3)6(2)10/h1-4H3/b8-5+
InChIKeyMZCCXHGXCPDCFF-VMPITWQZSA-N
MW204.25 g/mol
LogP1.30
Rot. Bonds1

About methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate

methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate (PubChem CID 5360870) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
PubChem CID5360870
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Namemethyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
SMILESCS/C(C)=N/OC(=O)N(C)C(C)=O
InChIInChI=1S/C7H12N2O3S/c1-5(13-4)8-12-7(11)9(3)6(2)10/h1-4H3/b8-5+
InChIKeyMZCCXHGXCPDCFF-VMPITWQZSA-N
XLogP1.30
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze methyl (1E)-N-[acetyl(methyl)carbamoyl]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 (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 143167326
methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate
CID 24837947
methyl N-[methyl(phenyl)carbamoyl]oxyethanimidothioate
CID 173368997
methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 4109
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
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-[[(2,6-ditert-butyl-4-formylphenoxy)carbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 54244948

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate (CID 5360870) is methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate is CS/C(C)=N/OC(=O)N(C)C(C)=O.
What is the InChIKey of methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate?
The InChIKey is MZCCXHGXCPDCFF-VMPITWQZSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-5(13-4)8-12-7(11)9(3)6(2)10/h1-4H3/b8-5+.
What are the key properties of methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate?
methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate has a molecular weight of 204.25 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate is sourced from PubChem (CID 5360870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).