3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

C16H30N4OS — CID 109456366

IUPAC3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESCCC(CC)CN/C(=N\C)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C16H30N4OS/c1-7-13(8-2)9-18-16(17-4)20(5)10-14-11-22-15(19-14)12(3)21-6/h11-13H,7-10H2,1-6H3,(H,17,18)
InChIKeySBGCEYHQIQLPTP-UHFFFAOYSA-N
MW326.51 g/mol
LogP3.29
Rot. Bonds8

About 3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 109456366) has the molecular formula C16H30N4OS and a molecular weight of 326.51 g/mol. Its IUPAC name is 3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
PubChem CID109456366
Molecular FormulaC16H30N4OS
Molecular Weight326.51 g/mol
Exact Mass326.21
IUPAC Name3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESCCC(CC)CN/C(=N\C)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C16H30N4OS/c1-7-13(8-2)9-18-16(17-4)20(5)10-14-11-22-15(19-14)12(3)21-6/h11-13H,7-10H2,1-6H3,(H,17,18)
InChIKeySBGCEYHQIQLPTP-UHFFFAOYSA-N
XLogP3.29
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-ethylhexyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455756
3-[2-(2,6-dichlorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455008
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 109455301
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 109456082
3-[2-[butyl(methyl)amino]ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456938
3-(2-ethylsulfonylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109454597
3-(3-ethoxypropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455400
N-butan-2-yl-3-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide;hydroiodide
CID 109454557
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 109456016
3-[2-(3,4-difluorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456971
3-[2-(diethylamino)-3-phenylpropyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109457059
3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456671

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (CID 109456366) is 3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is CCC(CC)CN/C(=N\C)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is SBGCEYHQIQLPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4OS/c1-7-13(8-2)9-18-16(17-4)20(5)10-14-11-22-15(19-14)12(3)21-6/h11-13H,7-10H2,1-6H3,(H,17,18).
What are the key properties of 3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 326.51 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109456366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).