methyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate

C7H13N3O3S — CID 139786134

IUPACmethyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate
SMILESCCN(C)C(=O)O/N=C(\SC)C(N)=O
InChIInChI=1S/C7H13N3O3S/c1-4-10(2)7(12)13-9-6(14-3)5(8)11/h4H2,1-3H3,(H2,8,11)/b9-6-
InChIKeyPBNYDVQDJVDWMI-TWGQIWQCSA-N
MW219.27 g/mol
LogP0.24
Rot. Bonds2

About methyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate

methyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate (PubChem CID 139786134) has the molecular formula C7H13N3O3S and a molecular weight of 219.27 g/mol. Its IUPAC name is methyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate.

Molecular Properties

Compound Namemethyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate
PubChem CID139786134
Molecular FormulaC7H13N3O3S
Molecular Weight219.27 g/mol
Exact Mass219.07
IUPAC Namemethyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate
SMILESCCN(C)C(=O)O/N=C(\SC)C(N)=O
InChIInChI=1S/C7H13N3O3S/c1-4-10(2)7(12)13-9-6(14-3)5(8)11/h4H2,1-3H3,(H2,8,11)/b9-6-
InChIKeyPBNYDVQDJVDWMI-TWGQIWQCSA-N
XLogP0.24
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.27
LogP ≤ 50.24
H-Bond Donors ≤ 51
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)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate?
The IUPAC name of methyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate (CID 139786134) is methyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate.
What is the SMILES notation for methyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate?
The canonical SMILES for methyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate is CCN(C)C(=O)O/N=C(\SC)C(N)=O.
What is the InChIKey of methyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate?
The InChIKey is PBNYDVQDJVDWMI-TWGQIWQCSA-N. The full InChI is InChI=1S/C7H13N3O3S/c1-4-10(2)7(12)13-9-6(14-3)5(8)11/h4H2,1-3H3,(H2,8,11)/b9-6-.
What are the key properties of methyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate?
methyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate has a molecular weight of 219.27 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-2-amino-N-[ethyl(methyl)carbamoyl]oxy-2-oxoethanimidothioate is sourced from PubChem (CID 139786134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).