ethyl 2-(diaminomethylidenecarbamoylamino)acetate

C6H12N4O3 — CID 122193345

IUPACethyl 2-(diaminomethylidenecarbamoylamino)acetate
SMILESCCOC(=O)CNC(=O)N=C(N)N
InChIInChI=1S/C6H12N4O3/c1-2-13-4(11)3-9-6(12)10-5(7)8/h2-3H2,1H3,(H5,7,8,9,10,12)
InChIKeyDCKFIZRNSKTPKS-UHFFFAOYSA-N
MW188.19 g/mol
LogP-1.47
Rot. Bonds3

About ethyl 2-(diaminomethylidenecarbamoylamino)acetate

ethyl 2-(diaminomethylidenecarbamoylamino)acetate (PubChem CID 122193345) has the molecular formula C6H12N4O3 and a molecular weight of 188.19 g/mol. Its IUPAC name is ethyl 2-(diaminomethylidenecarbamoylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(diaminomethylidenecarbamoylamino)acetate
PubChem CID122193345
Molecular FormulaC6H12N4O3
Molecular Weight188.19 g/mol
Exact Mass188.09
IUPAC Nameethyl 2-(diaminomethylidenecarbamoylamino)acetate
SMILESCCOC(=O)CNC(=O)N=C(N)N
InChIInChI=1S/C6H12N4O3/c1-2-13-4(11)3-9-6(12)10-5(7)8/h2-3H2,1H3,(H5,7,8,9,10,12)
InChIKeyDCKFIZRNSKTPKS-UHFFFAOYSA-N
XLogP-1.47
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 5-1.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl hydantoate
CID 222535
Ethyl 2-(diaminomethylidenecarbamoylamino)acetate;hydrochloride
CID 122193344
N'-methoxycarbonylmethylurea
CID 13572150
Acetic acid, (3-methylureido)-, ethyl ester
CID 251728
Ethyl 2-(dimethylcarbamoylamino)acetate
CID 350289
glycine, N-[[[(dimethylamino)methylene]amino]carbonyl]-, methyl ester
CID 91701115
Butyl 2-(carbamoylamino)acetate
CID 20403149
ethyl 2-[(N'-methylcarbamimidoyl)amino]acetate
CID 62359531
N'-n-propoxycarbonylmethylurea
CID 86744398
propyl 2-[(N'-methylcarbamimidoyl)amino]acetate
CID 87620850
Ethyl 2-(sulfanylidenecarbamoylamino)acetate
CID 88319945
Ethyl 2-(4-amino-2-oxo-1,3,5-triazin-1-yl)acetate
CID 118972479

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diaminomethylidenecarbamoylamino)acetate?
The IUPAC name of ethyl 2-(diaminomethylidenecarbamoylamino)acetate (CID 122193345) is ethyl 2-(diaminomethylidenecarbamoylamino)acetate.
What is the SMILES notation for ethyl 2-(diaminomethylidenecarbamoylamino)acetate?
The canonical SMILES for ethyl 2-(diaminomethylidenecarbamoylamino)acetate is CCOC(=O)CNC(=O)N=C(N)N.
What is the InChIKey of ethyl 2-(diaminomethylidenecarbamoylamino)acetate?
The InChIKey is DCKFIZRNSKTPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N4O3/c1-2-13-4(11)3-9-6(12)10-5(7)8/h2-3H2,1H3,(H5,7,8,9,10,12).
What are the key properties of ethyl 2-(diaminomethylidenecarbamoylamino)acetate?
ethyl 2-(diaminomethylidenecarbamoylamino)acetate has a molecular weight of 188.19 g/mol, XLogP of -1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diaminomethylidenecarbamoylamino)acetate is sourced from PubChem (CID 122193345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).