3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

C15H27IN4S — CID 109497793

IUPAC3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCc1sc(C)nc1C.I
InChIInChI=1S/C15H26N4S.HI/c1-6-7-8-11-19(5)15(16-4)17-10-9-14-12(2)18-13(3)20-14;/h6H,1,7-11H2,2-5H3,(H,16,17);1H
InChIKeyVZVOBJIPDTYZHG-UHFFFAOYSA-N
MW422.38 g/mol
LogP3.39
Rot. Bonds7

About 3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide

3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497793) has the molecular formula C15H27IN4S and a molecular weight of 422.38 g/mol. Its IUPAC name is 3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497793
Molecular FormulaC15H27IN4S
Molecular Weight422.38 g/mol
Exact Mass422.10
IUPAC Name3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCCc1sc(C)nc1C.I
InChIInChI=1S/C15H26N4S.HI/c1-6-7-8-11-19(5)15(16-4)17-10-9-14-12(2)18-13(3)20-14;/h6H,1,7-11H2,2-5H3,(H,16,17);1H
InChIKeyVZVOBJIPDTYZHG-UHFFFAOYSA-N
XLogP3.39
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483582
3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109497082
1-hept-6-enyl-1,2-dimethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109483987
3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498453
1,2-dimethyl-1-pent-4-enyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 109497572
1,2-dimethyl-1-pent-4-enyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109498464
3-[2-[ethyl(methyl)amino]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498005
3-(2-ethoxyethyl)-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499097
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496093
1-hept-6-enyl-1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 109483710
3-[2-(cyclopenten-1-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109496358
1,2-dimethyl-3-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109496303

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide (CID 109497793) is 3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCCc1sc(C)nc1C.I.
What is the InChIKey of 3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is VZVOBJIPDTYZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S.HI/c1-6-7-8-11-19(5)15(16-4)17-10-9-14-12(2)18-13(3)20-14;/h6H,1,7-11H2,2-5H3,(H,16,17);1H.
What are the key properties of 3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide?
3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 422.38 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).