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

C9H19N3O2S2 — CID 12799229

IUPACmethyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate
SMILESCCN(CC)SN(C)C(=O)O/N=C(\C)SC
InChIInChI=1S/C9H19N3O2S2/c1-6-12(7-2)16-11(4)9(13)14-10-8(3)15-5/h6-7H2,1-5H3/b10-8+
InChIKeyIVGDXVZIIMDZBV-CSKARUKUSA-N
MW265.40 g/mol
LogP2.66
Rot. Bonds5

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

methyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate (PubChem CID 12799229) has the molecular formula C9H19N3O2S2 and a molecular weight of 265.40 g/mol. Its IUPAC name is methyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate
PubChem CID12799229
Molecular FormulaC9H19N3O2S2
Molecular Weight265.40 g/mol
Exact Mass265.09
IUPAC Namemethyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate
SMILESCCN(CC)SN(C)C(=O)O/N=C(\C)SC
InChIInChI=1S/C9H19N3O2S2/c1-6-12(7-2)16-11(4)9(13)14-10-8(3)15-5/h6-7H2,1-5H3/b10-8+
InChIKeyIVGDXVZIIMDZBV-CSKARUKUSA-N
XLogP2.66
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[diethylaminosulfanyl(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

Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate (CID 12799229) is methyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate is CCN(CC)SN(C)C(=O)O/N=C(\C)SC.
What is the InChIKey of methyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate?
The InChIKey is IVGDXVZIIMDZBV-CSKARUKUSA-N. The full InChI is InChI=1S/C9H19N3O2S2/c1-6-12(7-2)16-11(4)9(13)14-10-8(3)15-5/h6-7H2,1-5H3/b10-8+.
What are the key properties of methyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate?
methyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate has a molecular weight of 265.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-[diethylaminosulfanyl(methyl)carbamoyl]oxyethanimidothioate is sourced from PubChem (CID 12799229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).