1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C15H21IN4OS — CID 111802603

IUPAC1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/Cc1csc(C(C)C)n1.I
InChIInChI=1S/C15H20N4OS.HI/c1-10(2)14-18-11(9-21-14)8-17-15(16)19-12-6-4-5-7-13(12)20-3;/h4-7,9-10H,8H2,1-3H3,(H3,16,17,19);1H
InChIKeySKDLFTGBULJZRR-UHFFFAOYSA-N
MW432.33 g/mol
LogP3.82
Rot. Bonds5

About 1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111802603) has the molecular formula C15H21IN4OS and a molecular weight of 432.33 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111802603
Molecular FormulaC15H21IN4OS
Molecular Weight432.33 g/mol
Exact Mass432.05
IUPAC Name1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCOc1ccccc1N/C(N)=N/Cc1csc(C(C)C)n1.I
InChIInChI=1S/C15H20N4OS.HI/c1-10(2)14-18-11(9-21-14)8-17-15(16)19-12-6-4-5-7-13(12)20-3;/h4-7,9-10H,8H2,1-3H3,(H3,16,17,19);1H
InChIKeySKDLFTGBULJZRR-UHFFFAOYSA-N
XLogP3.82
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 53.82
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-(3,4-dimethylphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111802553
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111090608
1-(2-methylpropyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111802574
1-(2-methoxyphenyl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111041271
2-(isoquinolin-1-ylmethyl)-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111039294
2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802592
1-(2-methoxyphenyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 111046321
1-(2-methoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111024071
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine
CID 111836327
1-(2-methoxyphenyl)-2-propylguanidine
CID 62381067
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111034020
2-(2-methoxyphenoxy)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 110728083

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 111802603) is 1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is COc1ccccc1N/C(N)=N/Cc1csc(C(C)C)n1.I.
What is the InChIKey of 1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is SKDLFTGBULJZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS.HI/c1-10(2)14-18-11(9-21-14)8-17-15(16)19-12-6-4-5-7-13(12)20-3;/h4-7,9-10H,8H2,1-3H3,(H3,16,17,19);1H.
What are the key properties of 1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 432.33 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-2-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111802603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).