1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

C18H31IN4OS — CID 119160965

IUPAC1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C18H30N4OS.HI/c1-6-19-17(20-10-14-21-11(2)12(3)24-14)22-15-13-8-7-9-23-16(13)18(15,4)5;/h13,15-16H,6-10H2,1-5H3,(H2,19,20,22);1H
InChIKeyHVNUXSKQORTVDR-UHFFFAOYSA-N
MW478.44 g/mol
LogP3.64
Rot. Bonds4

About 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide

1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 119160965) has the molecular formula C18H31IN4OS and a molecular weight of 478.44 g/mol. Its IUPAC name is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID119160965
Molecular FormulaC18H31IN4OS
Molecular Weight478.44 g/mol
Exact Mass478.13
IUPAC Name1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C)c(C)s1)NC1C2CCCOC2C1(C)C.I
InChIInChI=1S/C18H30N4OS.HI/c1-6-19-17(20-10-14-21-11(2)12(3)24-14)22-15-13-8-7-9-23-16(13)18(15,4)5;/h13,15-16H,6-10H2,1-5H3,(H2,19,20,22);1H
InChIKeyHVNUXSKQORTVDR-UHFFFAOYSA-N
XLogP3.64
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
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-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 119160967
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 119145761
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 119152358
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111774241
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine;hydroiodide
CID 119160959
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine
CID 119145824
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 119161797
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)methyl]guanidine
CID 119159118
2-[(3,5-difluorophenyl)methyl]-1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethylguanidine
CID 119162862
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 119161755
1-cyclobutyl-3-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-ethylguanidine;hydroiodide
CID 119154557
1-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-3-ethyl-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111755861

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide (CID 119160965) is 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nc(C)c(C)s1)NC1C2CCCOC2C1(C)C.I.
What is the InChIKey of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is HVNUXSKQORTVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS.HI/c1-6-19-17(20-10-14-21-11(2)12(3)24-14)22-15-13-8-7-9-23-16(13)18(15,4)5;/h13,15-16H,6-10H2,1-5H3,(H2,19,20,22);1H.
What are the key properties of 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide?
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 478.44 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 119160965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).