1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

C16H23IN4OS — CID 111281214

IUPAC1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1scnc1C)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C16H22N4OS.HI/c1-12-15(22-11-19-12)9-18-16(17-2)20(3)10-13-7-5-6-8-14(13)21-4;/h5-8,11H,9-10H2,1-4H3,(H,17,18);1H
InChIKeyQDNPIRJXOWPJJJ-UHFFFAOYSA-N
MW446.36 g/mol
LogP3.29
Rot. Bonds5

About 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide

1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111281214) has the molecular formula C16H23IN4OS and a molecular weight of 446.36 g/mol. Its IUPAC name is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111281214
Molecular FormulaC16H23IN4OS
Molecular Weight446.36 g/mol
Exact Mass446.06
IUPAC Name1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1scnc1C)N(C)Cc1ccccc1OC.I
InChIInChI=1S/C16H22N4OS.HI/c1-12-15(22-11-19-12)9-18-16(17-2)20(3)10-13-7-5-6-8-14(13)21-4;/h5-8,11H,9-10H2,1-4H3,(H,17,18);1H
InChIKeyQDNPIRJXOWPJJJ-UHFFFAOYSA-N
XLogP3.29
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.29
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

3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111281839
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111282882
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111281474
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111282883
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111281475
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111281239
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111306074
3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282612
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 111281134
methyl 3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111281650
3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282613

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide (CID 111281214) is 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1scnc1C)N(C)Cc1ccccc1OC.I.
What is the InChIKey of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is QDNPIRJXOWPJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS.HI/c1-12-15(22-11-19-12)9-18-16(17-2)20(3)10-13-7-5-6-8-14(13)21-4;/h5-8,11H,9-10H2,1-4H3,(H,17,18);1H.
What are the key properties of 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide?
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 446.36 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111281214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).