1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C14H26N4S — CID 111523786

IUPAC1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCC(C)(C)C
InChIInChI=1S/C14H26N4S/c1-6-15-13(16-8-7-14(3,4)5)18-10-12-17-9-11(2)19-12/h9H,6-8,10H2,1-5H3,(H2,15,16,18)
InChIKeyCBJSPNZLWMZOBC-UHFFFAOYSA-N
MW282.46 g/mol
LogP2.94
Rot. Bonds5

About 1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111523786) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is 1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111523786
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCC(C)(C)C
InChIInChI=1S/C14H26N4S/c1-6-15-13(16-8-7-14(3,4)5)18-10-12-17-9-11(2)19-12/h9H,6-8,10H2,1-5H3,(H2,15,16,18)
InChIKeyCBJSPNZLWMZOBC-UHFFFAOYSA-N
XLogP2.94
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 52.94
H-Bond Donors ≤ 52
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

1-(3-cyclopentylpropyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523248
methyl 3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111525321
3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]-N-propylpropanamide
CID 111524300
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111525371
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 109417392
1-cyclopropyl-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111495610
1-ethyl-3-(3-methylbutan-2-yl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111509892
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111523523
tert-butyl N-ethyl-N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111523518
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525314
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517847

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111523786) is 1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(C)s1)NCCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is CBJSPNZLWMZOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-6-15-13(16-8-7-14(3,4)5)18-10-12-17-9-11(2)19-12/h9H,6-8,10H2,1-5H3,(H2,15,16,18).
What are the key properties of 1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 282.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111523786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).