1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide

C21H27IN4O2S2 — CID 111878462

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(-c2csc(C)n2)s1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C21H26N4O2S2.HI/c1-14-25-18(13-28-14)20-8-7-17(29-20)9-10-23-21(22-2)24-12-15-5-6-16(26-3)11-19(15)27-4;/h5-8,11,13H,9-10,12H2,1-4H3,(H2,22,23,24);1H
InChIKeyMTMHNKVTOTWWHN-UHFFFAOYSA-N
MW558.51 g/mol
LogP4.72
Rot. Bonds8

About 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide

1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111878462) has the molecular formula C21H27IN4O2S2 and a molecular weight of 558.51 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
PubChem CID111878462
Molecular FormulaC21H27IN4O2S2
Molecular Weight558.51 g/mol
Exact Mass558.06
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccc(-c2csc(C)n2)s1)NCc1ccc(OC)cc1OC.I
InChIInChI=1S/C21H26N4O2S2.HI/c1-14-25-18(13-28-14)20-8-7-17(29-20)9-10-23-21(22-2)24-12-15-5-6-16(26-3)11-19(15)27-4;/h5-8,11,13H,9-10,12H2,1-4H3,(H2,22,23,24);1H
InChIKeyMTMHNKVTOTWWHN-UHFFFAOYSA-N
XLogP4.72
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.51
LogP ≤ 54.72
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

tert-butyl N-[2-[[N'-methyl-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883812
1-tert-butyl-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine
CID 110966972
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide
CID 111594513
2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616869
2-methyl-1-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111708090
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339958
N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 31685380
2-hydroxy-4-methoxy-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]benzamide
CID 42574858
2,4-dimethoxy-N-[[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]methyl]benzamide
CID 8940470
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111345091
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111878514
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CID 111880072

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide (CID 111878462) is 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide is C/N=C(\NCCc1ccc(-c2csc(C)n2)s1)NCc1ccc(OC)cc1OC.I.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is MTMHNKVTOTWWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2.HI/c1-14-25-18(13-28-14)20-8-7-17(29-20)9-10-23-21(22-2)24-12-15-5-6-16(26-3)11-19(15)27-4;/h5-8,11,13H,9-10,12H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide?
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 558.51 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111878462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).