ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate

C7H12N2O3S — CID 60812140

IUPACethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate
SMILESCCOC(=O)CNC(=O)CC(N)=S
InChIInChI=1S/C7H12N2O3S/c1-2-12-7(11)4-9-6(10)3-5(8)13/h2-4H2,1H3,(H2,8,13)(H,9,10)
InChIKeyCKYUGUUBXGAXIY-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.66
Rot. Bonds5

About ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate

ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate (PubChem CID 60812140) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate
PubChem CID60812140
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Nameethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate
SMILESCCOC(=O)CNC(=O)CC(N)=S
InChIInChI=1S/C7H12N2O3S/c1-2-12-7(11)4-9-6(10)3-5(8)13/h2-4H2,1H3,(H2,8,13)(H,9,10)
InChIKeyCKYUGUUBXGAXIY-UHFFFAOYSA-N
XLogP-0.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 7020070
methyl 3-[(3-amino-3-sulfanylidenepropanoyl)amino]propanoate
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2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid
CID 45482769
(2-ethoxy-2-oxoethyl)carbamothioic S-acid
CID 123218548
ethyl 2-[[2-[ethoxy(methyl)phosphinothioyl]sulfanylacetyl]amino]acetate
CID 20836038
ethyl 2-[[2-(4-aminophenoxy)acetyl]amino]acetate
CID 61102333
ethyl 2-[[2-[[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]acetyl]amino]acetate
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ethyl 2-[[2-(2-methylphenyl)acetyl]amino]acetate
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ethyl 2-[[2-(2-aminophenoxy)acetyl]amino]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate?
The IUPAC name of ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate (CID 60812140) is ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate?
The canonical SMILES for ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate is CCOC(=O)CNC(=O)CC(N)=S.
What is the InChIKey of ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate?
The InChIKey is CKYUGUUBXGAXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-2-12-7(11)4-9-6(10)3-5(8)13/h2-4H2,1H3,(H2,8,13)(H,9,10).
What are the key properties of ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate?
ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate has a molecular weight of 204.25 g/mol, XLogP of -0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate is sourced from PubChem (CID 60812140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).