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

C22H27IN4OS — CID 111536062

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCc2ccc(OCc3ccccc3)cc2)s1.I
InChIInChI=1S/C22H26N4OS.HI/c1-3-20-14-24-21(28-20)15-26-22(23-2)25-13-17-9-11-19(12-10-17)27-16-18-7-5-4-6-8-18;/h4-12,14H,3,13,15-16H2,1-2H3,(H2,23,25,26);1H
InChIKeyMGMDUWBSAIKHME-UHFFFAOYSA-N
MW522.46 g/mol
LogP4.77
Rot. Bonds8

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

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111536062) has the molecular formula C22H27IN4OS and a molecular weight of 522.46 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111536062
Molecular FormulaC22H27IN4OS
Molecular Weight522.46 g/mol
Exact Mass522.10
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N\C)NCc2ccc(OCc3ccccc3)cc2)s1.I
InChIInChI=1S/C22H26N4OS.HI/c1-3-20-14-24-21(28-20)15-26-22(23-2)25-13-17-9-11-19(12-10-17)27-16-18-7-5-4-6-8-18;/h4-12,14H,3,13,15-16H2,1-2H3,(H2,23,25,26);1H
InChIKeyMGMDUWBSAIKHME-UHFFFAOYSA-N
XLogP4.77
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.46
LogP ≤ 54.77
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-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111536063
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111509984
1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534442
1-(2,2-diphenylethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111516890
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2-methylpropoxy)phenyl]methyl]guanidine;hydroiodide
CID 111534347
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111535790
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534917
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
CID 111985377
4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111534178
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111513777
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-[2-(dimethylamino)-3-phenylpropyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111536011

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide (CID 111536062) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide is CCc1cnc(CN/C(=N\C)NCc2ccc(OCc3ccccc3)cc2)s1.I.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is MGMDUWBSAIKHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS.HI/c1-3-20-14-24-21(28-20)15-26-22(23-2)25-13-17-9-11-19(12-10-17)27-16-18-7-5-4-6-8-18;/h4-12,14H,3,13,15-16H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 522.46 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111536062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).