1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C16H23IN4OS — CID 109495908

IUPAC1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1coc(-c2cccs2)n1.I
InChIInChI=1S/C16H22N4OS.HI/c1-4-5-6-9-20(3)16(17-2)18-11-13-12-21-15(19-13)14-8-7-10-22-14;/h4,7-8,10,12H,1,5-6,9,11H2,2-3H3,(H,17,18);1H
InChIKeyUQEGEMQAJSHQAL-UHFFFAOYSA-N
MW446.36 g/mol
LogP3.99
Rot. Bonds7

About 1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109495908) has the molecular formula C16H23IN4OS and a molecular weight of 446.36 g/mol. Its IUPAC name is 1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109495908
Molecular FormulaC16H23IN4OS
Molecular Weight446.36 g/mol
Exact Mass446.06
IUPAC Name1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N\C)NCc1coc(-c2cccs2)n1.I
InChIInChI=1S/C16H22N4OS.HI/c1-4-5-6-9-20(3)16(17-2)18-11-13-12-21-15(19-13)14-8-7-10-22-14;/h4,7-8,10,12H,1,5-6,9,11H2,2-3H3,(H,17,18);1H
InChIKeyUQEGEMQAJSHQAL-UHFFFAOYSA-N
XLogP3.99
TPSA53.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-(2-methyl-3-thiophen-2-ylpropyl)-1-pent-4-enylguanidine
CID 109496762
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111651823
3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine
CID 109498530
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
CID 111591021
1,2-dimethyl-1-pent-4-enyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109496813
1-butan-2-yl-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110943843
1-(2-methoxyethyl)-2-methyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 110940049
N',2,2,3,3-pentamethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]azetidine-1-carboximidamide;hydroiodide
CID 109451832
3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109499185
3-[(2-ethyl-1,3-thiazol-4-yl)methyl]-1-hept-6-enyl-1,2-dimethylguanidine
CID 109483105
1,2-dimethyl-1-pent-4-enyl-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 109498134
N',4-dimethyl-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperidine-1-carboximidamide
CID 111210817

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 109495908) is 1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is C=CCCCN(C)/C(=N\C)NCc1coc(-c2cccs2)n1.I.
What is the InChIKey of 1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is UQEGEMQAJSHQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.HI/c1-4-5-6-9-20(3)16(17-2)18-11-13-12-21-15(19-13)14-8-7-10-22-14;/h4,7-8,10,12H,1,5-6,9,11H2,2-3H3,(H,17,18);1H.
What are the key properties of 1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?
1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 446.36 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-pent-4-enyl-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109495908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).