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

C7H12N2O3S — CID 6514858

IUPACmethyl (1Z)-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-YVMONPNESA-N
MW204.25 g/mol
LogP1.30
Rot. Bonds1

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

methyl (1Z)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate (PubChem CID 6514858) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is methyl (1Z)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate
PubChem CID6514858
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Namemethyl (1Z)-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-YVMONPNESA-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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate?
The IUPAC name of methyl (1Z)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate (CID 6514858) is methyl (1Z)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl (1Z)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl (1Z)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate is CS/C(C)=N\OC(=O)N(C)C(C)=O.
What is the InChIKey of methyl (1Z)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate?
The InChIKey is MZCCXHGXCPDCFF-YVMONPNESA-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 (1Z)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate?
methyl (1Z)-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 (1Z)-N-[acetyl(methyl)carbamoyl]oxyethanimidothioate is sourced from PubChem (CID 6514858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).