tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate

C15H26N4O2S — CID 109425194

IUPACtert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)N(C)Cc1csc(C)n1
InChIInChI=1S/C15H26N4O2S/c1-7-16-14(17-8-13(20)21-15(3,4)5)19(6)9-12-10-22-11(2)18-12/h10H,7-9H2,1-6H3,(H,16,17)
InChIKeyCSFLJEQQAWTYSF-UHFFFAOYSA-N
MW326.47 g/mol
LogP2.19
Rot. Bonds5

About tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate

tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate (PubChem CID 109425194) has the molecular formula C15H26N4O2S and a molecular weight of 326.47 g/mol. Its IUPAC name is tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate
PubChem CID109425194
Molecular FormulaC15H26N4O2S
Molecular Weight326.47 g/mol
Exact Mass326.18
IUPAC Nametert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate
SMILESCCN/C(=N\CC(=O)OC(C)(C)C)N(C)Cc1csc(C)n1
InChIInChI=1S/C15H26N4O2S/c1-7-16-14(17-8-13(20)21-15(3,4)5)19(6)9-12-10-22-11(2)18-12/h10H,7-9H2,1-6H3,(H,16,17)
InChIKeyCSFLJEQQAWTYSF-UHFFFAOYSA-N
XLogP2.19
TPSA66.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
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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Related Compounds

3-ethyl-2-(2-methoxy-2-methylpropyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421104
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424871
2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 109424355
2-(cyclopropylmethyl)-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421889
3-ethyl-1-methyl-2-[(4-methylsulfanylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422670
4-chloro-N-[2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]ethyl]benzamide
CID 109421326
2-[2-(diethylamino)propyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425361
3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424397
3-ethyl-2-[2-(4-fluorophenyl)-2-methylpropyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424271
1-[[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 109425226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate (CID 109425194) is tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate is CCN/C(=N\CC(=O)OC(C)(C)C)N(C)Cc1csc(C)n1.
What is the InChIKey of tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate?
The InChIKey is CSFLJEQQAWTYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S/c1-7-16-14(17-8-13(20)21-15(3,4)5)19(6)9-12-10-22-11(2)18-12/h10H,7-9H2,1-6H3,(H,16,17).
What are the key properties of tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate?
tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate has a molecular weight of 326.47 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[ethylamino-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methylidene]amino]acetate is sourced from PubChem (CID 109425194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).