[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate

C7H10N4O2S — CID 13229295

IUPAC[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate
SMILESCC(=O)OCc1csc(N=C(N)N)n1
InChIInChI=1S/C7H10N4O2S/c1-4(12)13-2-5-3-14-7(10-5)11-6(8)9/h3H,2H2,1H3,(H4,8,9,10,11)
InChIKeyPOXVDIKKUDNLIS-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.11
Rot. Bonds3

About [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate

[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate (PubChem CID 13229295) has the molecular formula C7H10N4O2S and a molecular weight of 214.25 g/mol. Its IUPAC name is [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate.

Molecular Properties

Compound Name[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate
PubChem CID13229295
Molecular FormulaC7H10N4O2S
Molecular Weight214.25 g/mol
Exact Mass214.05
IUPAC Name[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate
SMILESCC(=O)OCc1csc(N=C(N)N)n1
InChIInChI=1S/C7H10N4O2S/c1-4(12)13-2-5-3-14-7(10-5)11-6(8)9/h3H,2H2,1H3,(H4,8,9,10,11)
InChIKeyPOXVDIKKUDNLIS-UHFFFAOYSA-N
XLogP0.11
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.11
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 [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate?
The IUPAC name of [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate (CID 13229295) is [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate.
What is the SMILES notation for [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate?
The canonical SMILES for [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate is CC(=O)OCc1csc(N=C(N)N)n1.
What is the InChIKey of [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate?
The InChIKey is POXVDIKKUDNLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2S/c1-4(12)13-2-5-3-14-7(10-5)11-6(8)9/h3H,2H2,1H3,(H4,8,9,10,11).
What are the key properties of [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate?
[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate has a molecular weight of 214.25 g/mol, XLogP of 0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methyl acetate is sourced from PubChem (CID 13229295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).