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

C18H27IN4OS — CID 111182713

IUPAC1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CCN/C(=N\C)NCc2ccc(OC)cc2)sc1C.I
InChIInChI=1S/C18H26N4OS.HI/c1-5-16-13(2)24-17(22-16)10-11-20-18(19-3)21-12-14-6-8-15(23-4)9-7-14;/h6-9H,5,10-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyAOLKYEODHNLQSN-UHFFFAOYSA-N
MW474.41 g/mol
LogP3.55
Rot. Bonds7

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

1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111182713) has the molecular formula C18H27IN4OS and a molecular weight of 474.41 g/mol. Its IUPAC name is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111182713
Molecular FormulaC18H27IN4OS
Molecular Weight474.41 g/mol
Exact Mass474.10
IUPAC Name1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1nc(CCN/C(=N\C)NCc2ccc(OC)cc2)sc1C.I
InChIInChI=1S/C18H26N4OS.HI/c1-5-16-13(2)24-17(22-16)10-11-20-18(19-3)21-12-14-6-8-15(23-4)9-7-14;/h6-9H,5,10-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyAOLKYEODHNLQSN-UHFFFAOYSA-N
XLogP3.55
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.41
LogP ≤ 53.55
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-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111233372
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111251597
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230707
1-[(3-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111176524
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111846383
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111679950
1-[(2-ethoxyphenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111881528
1-[(2-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111174810
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111762100
1-[2-(3-chlorophenyl)ethyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111357805
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556697
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111850891

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111182713) is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCc1nc(CCN/C(=N\C)NCc2ccc(OC)cc2)sc1C.I.
What is the InChIKey of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is AOLKYEODHNLQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS.HI/c1-5-16-13(2)24-17(22-16)10-11-20-18(19-3)21-12-14-6-8-15(23-4)9-7-14;/h6-9H,5,10-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 474.41 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111182713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).