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

C16H24IN5O2S — CID 111600738

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2csc(N(C)C)n2)cc1OC.I
InChIInChI=1S/C16H23N5O2S.HI/c1-21(2)16-20-12(10-24-16)9-19-15(17)18-8-11-5-6-13(22-3)14(7-11)23-4;/h5-7,10H,8-9H2,1-4H3,(H3,17,18,19);1H
InChIKeyNALFALWKZHBYOJ-UHFFFAOYSA-N
MW477.37 g/mol
LogP2.45
Rot. Bonds7

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111600738) has the molecular formula C16H24IN5O2S and a molecular weight of 477.37 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
PubChem CID111600738
Molecular FormulaC16H24IN5O2S
Molecular Weight477.37 g/mol
Exact Mass477.07
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCc2csc(N(C)C)n2)cc1OC.I
InChIInChI=1S/C16H23N5O2S.HI/c1-21(2)16-20-12(10-24-16)9-19-15(17)18-8-11-5-6-13(22-3)14(7-11)23-4;/h5-7,10H,8-9H2,1-4H3,(H3,17,18,19);1H
InChIKeyNALFALWKZHBYOJ-UHFFFAOYSA-N
XLogP2.45
TPSA85.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
CID 111964417
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
CID 111911707
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111090608
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111964460
2-[(3,4-dimethoxyphenyl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111062702
2-[(3,4-dimethoxyphenyl)methyl]-1-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111046046
1-[(3,4-dimethoxyphenyl)methyl]-2-[[4-(dimethylamino)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111087420
1-[(3,4-dimethoxyphenyl)methyl]-2-[(6-methoxynaphthalen-2-yl)methyl]guanidine;hydroiodide
CID 111039094
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111600770
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
1-[(3,4-dimethoxyphenyl)methyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064484
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]guanidine
CID 111073871

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide (CID 111600738) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCc2csc(N(C)C)n2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is NALFALWKZHBYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2S.HI/c1-21(2)16-20-12(10-24-16)9-19-15(17)18-8-11-5-6-13(22-3)14(7-11)23-4;/h5-7,10H,8-9H2,1-4H3,(H3,17,18,19);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 477.37 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111600738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).