ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate

C6H12N2O2S — CID 129235988

IUPACethyl 2-[(sulfanylmethylamino)methylideneamino]acetate
SMILESCCOC(=O)C/N=C/NCS
InChIInChI=1S/C6H12N2O2S/c1-2-10-6(9)3-7-4-8-5-11/h4,11H,2-3,5H2,1H3,(H,7,8)
InChIKeyHKTNJYLUNMSWOG-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.05
Rot. Bonds5

About ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate

ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate (PubChem CID 129235988) has the molecular formula C6H12N2O2S and a molecular weight of 176.24 g/mol. Its IUPAC name is ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(sulfanylmethylamino)methylideneamino]acetate
PubChem CID129235988
Molecular FormulaC6H12N2O2S
Molecular Weight176.24 g/mol
Exact Mass176.06
IUPAC Nameethyl 2-[(sulfanylmethylamino)methylideneamino]acetate
SMILESCCOC(=O)C/N=C/NCS
InChIInChI=1S/C6H12N2O2S/c1-2-10-6(9)3-7-4-8-5-11/h4,11H,2-3,5H2,1H3,(H,7,8)
InChIKeyHKTNJYLUNMSWOG-UHFFFAOYSA-N
XLogP0.05
TPSA50.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-aminoacetate;ethyl 2-(dimethylaminomethylideneamino)acetate
CID 159184038
ethyl 2-(1,3-dithiol-2-ylmethylideneamino)acetate
CID 57227152
ethyl 2-[(4-hydroxyphenyl)methylideneamino]acetate
CID 135509911
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 2-[(4-bromophenyl)methylideneamino]acetate
CID 10492236
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
ethyl 3-sulfanylpropanoate
CID 21625
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
ethyl 2-[[amino(hydrazinyl)methylidene]amino]acetate
CID 64868821
ethyl (Z)-3-(methylideneamino)pent-3-enoate
CID 143366239

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate?
The IUPAC name of ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate (CID 129235988) is ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate.
What is the SMILES notation for ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate?
The canonical SMILES for ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate is CCOC(=O)C/N=C/NCS.
What is the InChIKey of ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate?
The InChIKey is HKTNJYLUNMSWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2S/c1-2-10-6(9)3-7-4-8-5-11/h4,11H,2-3,5H2,1H3,(H,7,8).
What are the key properties of ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate?
ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate has a molecular weight of 176.24 g/mol, XLogP of 0.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(sulfanylmethylamino)methylideneamino]acetate is sourced from PubChem (CID 129235988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).