methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate

C7H11N3O4S — CID 43316324

IUPACmethyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(=O)NCC(N)=S
InChIInChI=1S/C7H11N3O4S/c1-14-5(11)3-10-7(13)6(12)9-2-4(8)15/h2-3H2,1H3,(H2,8,15)(H,9,12)(H,10,13)
InChIKeyIPDYWWOVTITWFF-UHFFFAOYSA-N
MW233.25 g/mol
LogP-2.32
Rot. Bonds4

About methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate

methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate (PubChem CID 43316324) has the molecular formula C7H11N3O4S and a molecular weight of 233.25 g/mol. Its IUPAC name is methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate
PubChem CID43316324
Molecular FormulaC7H11N3O4S
Molecular Weight233.25 g/mol
Exact Mass233.05
IUPAC Namemethyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C(=O)NCC(N)=S
InChIInChI=1S/C7H11N3O4S/c1-14-5(11)3-10-7(13)6(12)9-2-4(8)15/h2-3H2,1H3,(H2,8,15)(H,9,12)(H,10,13)
InChIKeyIPDYWWOVTITWFF-UHFFFAOYSA-N
XLogP-2.32
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 5-2.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate
CID 62955740
N-(2-amino-2-sulfanylideneethyl)-N'-(2,2-dimethylpropyl)oxamide
CID 61167659
N-(2-amino-2-sulfanylideneethyl)-N'-(2,2,2-trifluoroethyl)oxamide
CID 43316392
N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide
CID 103533588
N'-(2-amino-2-sulfanylideneethyl)-N-[3-(dimethylamino)propyl]oxamide
CID 43316357
N-(2-amino-2-sulfanylideneethyl)-N'-[(1-methylcyclopentyl)methyl]oxamide
CID 55261793
N'-(2-amino-2-sulfanylideneethyl)-N-[(2-methoxyphenyl)methyl]oxamide
CID 43316152
N-(2-amino-2-sulfanylideneethyl)-N'-(2-methoxyphenyl)oxamide
CID 43316144
N'-(2-amino-2-sulfanylideneethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]oxamide
CID 114139140
N'-(2-amino-2-sulfanylideneethyl)-N-(4-propan-2-yloxybutyl)oxamide
CID 106009959
methyl 2-(methoxycarbonylamino)acetate
CID 14133519
N'-(2-amino-2-sulfanylideneethyl)-N-[2-(methylsulfamoyl)ethyl]oxamide
CID 114175469

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate (CID 43316324) is methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate is COC(=O)CNC(=O)C(=O)NCC(N)=S.
What is the InChIKey of methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate?
The InChIKey is IPDYWWOVTITWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O4S/c1-14-5(11)3-10-7(13)6(12)9-2-4(8)15/h2-3H2,1H3,(H2,8,15)(H,9,12)(H,10,13).
What are the key properties of methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate?
methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate has a molecular weight of 233.25 g/mol, XLogP of -2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate is sourced from PubChem (CID 43316324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).