methane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate

C7H15N3O3S — CID 173434134

IUPACmethane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate
SMILESC.CSC(=NOC(N)=O)C(=O)N(C)C
InChIInChI=1S/C6H11N3O3S.CH4/c1-9(2)5(10)4(13-3)8-12-6(7)11;/h1-3H3,(H2,7,11);1H4
InChIKeyVMWFNYKGOQKGTR-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.48
Rot. Bonds1

About methane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate

methane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate (PubChem CID 173434134) has the molecular formula C7H15N3O3S and a molecular weight of 221.28 g/mol. Its IUPAC name is methane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate.

Molecular Properties

Compound Namemethane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate
PubChem CID173434134
Molecular FormulaC7H15N3O3S
Molecular Weight221.28 g/mol
Exact Mass221.08
IUPAC Namemethane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate
SMILESC.CSC(=NOC(N)=O)C(=O)N(C)C
InChIInChI=1S/C6H11N3O3S.CH4/c1-9(2)5(10)4(13-3)8-12-6(7)11;/h1-3H3,(H2,7,11);1H4
InChIKeyVMWFNYKGOQKGTR-UHFFFAOYSA-N
XLogP0.48
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.48
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 methane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate?
The IUPAC name of methane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate (CID 173434134) is methane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate.
What is the SMILES notation for methane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate?
The canonical SMILES for methane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate is C.CSC(=NOC(N)=O)C(=O)N(C)C.
What is the InChIKey of methane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate?
The InChIKey is VMWFNYKGOQKGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O3S.CH4/c1-9(2)5(10)4(13-3)8-12-6(7)11;/h1-3H3,(H2,7,11);1H4.
What are the key properties of methane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate?
methane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate has a molecular weight of 221.28 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl N-carbamoyloxy-2-(dimethylamino)-2-oxoethanimidothioate is sourced from PubChem (CID 173434134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).