methyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

C7H12FN3O3S2 — CID 54165239

IUPACmethyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCSC(C)=NOC(=O)N(C)SN(C)C(=O)F
InChIInChI=1S/C7H12FN3O3S2/c1-5(15-4)9-14-7(13)11(3)16-10(2)6(8)12/h1-4H3
InChIKeyOREUYDGIEDBVTQ-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.34
Rot. Bonds3

About methyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate

methyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (PubChem CID 54165239) has the molecular formula C7H12FN3O3S2 and a molecular weight of 269.32 g/mol. Its IUPAC name is methyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.

Molecular Properties

Compound Namemethyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
PubChem CID54165239
Molecular FormulaC7H12FN3O3S2
Molecular Weight269.32 g/mol
Exact Mass269.03
IUPAC Namemethyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
SMILESCSC(C)=NOC(=O)N(C)SN(C)C(=O)F
InChIInChI=1S/C7H12FN3O3S2/c1-5(15-4)9-14-7(13)11(3)16-10(2)6(8)12/h1-4H3
InChIKeyOREUYDGIEDBVTQ-UHFFFAOYSA-N
XLogP2.34
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The IUPAC name of methyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate (CID 54165239) is methyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate.
What is the SMILES notation for methyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The canonical SMILES for methyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is CSC(C)=NOC(=O)N(C)SN(C)C(=O)F.
What is the InChIKey of methyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
The InChIKey is OREUYDGIEDBVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FN3O3S2/c1-5(15-4)9-14-7(13)11(3)16-10(2)6(8)12/h1-4H3.
What are the key properties of methyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate?
methyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate has a molecular weight of 269.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[carbonofluoridoyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate is sourced from PubChem (CID 54165239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).