ethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate

C8H12N4O2S — CID 16641405

IUPACethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N=C(N)N)nc1C
InChIInChI=1S/C8H12N4O2S/c1-3-14-6(13)5-4(2)11-8(15-5)12-7(9)10/h3H2,1-2H3,(H4,9,10,11,12)
InChIKeyHYYMOZMJVDQRAO-UHFFFAOYSA-N
MW228.28 g/mol
LogP0.53
Rot. Bonds3

About ethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 16641405) has the molecular formula C8H12N4O2S and a molecular weight of 228.28 g/mol. Its IUPAC name is ethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID16641405
Molecular FormulaC8H12N4O2S
Molecular Weight228.28 g/mol
Exact Mass228.07
IUPAC Nameethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(N=C(N)N)nc1C
InChIInChI=1S/C8H12N4O2S/c1-3-14-6(13)5-4(2)11-8(15-5)12-7(9)10/h3H2,1-2H3,(H4,9,10,11,12)
InChIKeyHYYMOZMJVDQRAO-UHFFFAOYSA-N
XLogP0.53
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate (CID 16641405) is ethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N=C(N)N)nc1C.
What is the InChIKey of ethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is HYYMOZMJVDQRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O2S/c1-3-14-6(13)5-4(2)11-8(15-5)12-7(9)10/h3H2,1-2H3,(H4,9,10,11,12).
What are the key properties of ethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 228.28 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(diaminomethylideneamino)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 16641405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).