3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C17H31IN4OS — CID 109386450

IUPAC3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1nc(C(C)(C)C)cs1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H30N4OS.HI/c1-17(2,3)14-12-23-15(20-14)6-8-19-16(18-4)21(5)10-13-7-9-22-11-13;/h12-13H,6-11H2,1-5H3,(H,18,19);1H
InChIKeyTUXWIWSSDPWWLZ-UHFFFAOYSA-N
MW466.43 g/mol
LogP3.14
Rot. Bonds5

About 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109386450) has the molecular formula C17H31IN4OS and a molecular weight of 466.43 g/mol. Its IUPAC name is 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109386450
Molecular FormulaC17H31IN4OS
Molecular Weight466.43 g/mol
Exact Mass466.13
IUPAC Name3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1nc(C(C)(C)C)cs1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H30N4OS.HI/c1-17(2,3)14-12-23-15(20-14)6-8-19-16(18-4)21(5)10-13-7-9-22-11-13;/h12-13H,6-11H2,1-5H3,(H,18,19);1H
InChIKeyTUXWIWSSDPWWLZ-UHFFFAOYSA-N
XLogP3.14
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 53.14
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386575
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383753
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386507
1,2-dimethyl-3-(1,2-oxazol-3-ylmethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109385180
3-(3-fluoropropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384464
1,2-dimethyl-3-(2-methylsulfanylethyl)-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382973
3-(2-tert-butylsulfinylethyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382271
3-[2-(cyclohexen-1-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383952
3-[2-[4-(4-methoxyphenoxy)phenyl]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109407511
3-[3-(4-methoxyphenyl)propyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383846
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 109386552

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109386450) is 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCc1nc(C(C)(C)C)cs1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is TUXWIWSSDPWWLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4OS.HI/c1-17(2,3)14-12-23-15(20-14)6-8-19-16(18-4)21(5)10-13-7-9-22-11-13;/h12-13H,6-11H2,1-5H3,(H,18,19);1H.
What are the key properties of 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 466.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109386450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).