methyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

C8H15N3O3S2 — CID 13160040

IUPACmethyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCS/C(C)=N/OC(=O)N(C)SN(C)C(C)=O
InChIInChI=1S/C8H15N3O3S2/c1-6(15-5)9-14-8(13)11(4)16-10(3)7(2)12/h1-5H3/b9-6+
InChIKeyWHRGKVVEPCIEQB-RMKNXTFCSA-N
MW265.36 g/mol
LogP1.79
Rot. Bonds3

About methyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

methyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (PubChem CID 13160040) has the molecular formula C8H15N3O3S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is methyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
PubChem CID13160040
Molecular FormulaC8H15N3O3S2
Molecular Weight265.36 g/mol
Exact Mass265.06
IUPAC Namemethyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCS/C(C)=N/OC(=O)N(C)SN(C)C(C)=O
InChIInChI=1S/C8H15N3O3S2/c1-6(15-5)9-14-8(13)11(4)16-10(3)7(2)12/h1-5H3/b9-6+
InChIKeyWHRGKVVEPCIEQB-RMKNXTFCSA-N
XLogP1.79
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.79
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (CID 13160040) is methyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is CS/C(C)=N/OC(=O)N(C)SN(C)C(C)=O.
What is the InChIKey of methyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is WHRGKVVEPCIEQB-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H15N3O3S2/c1-6(15-5)9-14-8(13)11(4)16-10(3)7(2)12/h1-5H3/b9-6+.
What are the key properties of methyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
methyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 265.36 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1E)-N-[[acetyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 13160040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).