2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide

C15H30IN5S — CID 111964256

IUPAC2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1csc(N(C)C)n1)NCC.I
InChIInChI=1S/C15H29N5S.HI/c1-5-7-8-9-10-17-14(16-6-2)18-11-13-12-21-15(19-13)20(3)4;/h12H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyDPPKMJVRAFEAIJ-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.46
Rot. Bonds9

About 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide

2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide (PubChem CID 111964256) has the molecular formula C15H30IN5S and a molecular weight of 439.41 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
PubChem CID111964256
Molecular FormulaC15H30IN5S
Molecular Weight439.41 g/mol
Exact Mass439.13
IUPAC Name2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1csc(N(C)C)n1)NCC.I
InChIInChI=1S/C15H29N5S.HI/c1-5-7-8-9-10-17-14(16-6-2)18-11-13-12-21-15(19-13)20(3)4;/h12H,5-11H2,1-4H3,(H2,16,17,18);1H
InChIKeyDPPKMJVRAFEAIJ-UHFFFAOYSA-N
XLogP3.46
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111964242
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111964404
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111963881
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111964325
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111964520
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111964268
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 111963941
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]guanidine
CID 111964791
1-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111964440
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111964071
1-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
CID 111964441
1-butyl-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111964240

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide (CID 111964256) is 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide is CCCCCCN/C(=N/Cc1csc(N(C)C)n1)NCC.I.
What is the InChIKey of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide?
The InChIKey is DPPKMJVRAFEAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5S.HI/c1-5-7-8-9-10-17-14(16-6-2)18-11-13-12-21-15(19-13)20(3)4;/h12H,5-11H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide?
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide has a molecular weight of 439.41 g/mol, XLogP of 3.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-hexylguanidine;hydroiodide is sourced from PubChem (CID 111964256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).