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

C20H29IN4OS — CID 111556697

IUPAC1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCc1nc(CC)c(C)s1.I
InChIInChI=1S/C20H28N4OS.HI/c1-5-13-25-18-10-8-7-9-16(18)14-23-20(21-4)22-12-11-19-24-17(6-2)15(3)26-19;/h5,7-10H,1,6,11-14H2,2-4H3,(H2,21,22,23);1H
InChIKeyCQRTXKXPFRABJO-UHFFFAOYSA-N
MW500.45 g/mol
LogP4.10
Rot. Bonds9

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

1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111556697) has the molecular formula C20H29IN4OS and a molecular weight of 500.45 g/mol. Its IUPAC name is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111556697
Molecular FormulaC20H29IN4OS
Molecular Weight500.45 g/mol
Exact Mass500.11
IUPAC Name1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCc1nc(CC)c(C)s1.I
InChIInChI=1S/C20H28N4OS.HI/c1-5-13-25-18-10-8-7-9-16(18)14-23-20(21-4)22-12-11-19-24-17(6-2)15(3)26-19;/h5,7-10H,1,6,11-14H2,2-4H3,(H2,21,22,23);1H
InChIKeyCQRTXKXPFRABJO-UHFFFAOYSA-N
XLogP4.10
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 54.10
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-ethyl-1,3-thiazol-4-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556273
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
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555719
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556461
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-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111182713
2-methyl-1-(3-methylbutyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556867
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
1-[(3-chlorophenyl)methyl]-3-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111176524
2-methyl-1-(2-methylsulfonylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111556697) is 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N/C)NCCc1nc(CC)c(C)s1.I.
What is the InChIKey of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CQRTXKXPFRABJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.HI/c1-5-13-25-18-10-8-7-9-16(18)14-23-20(21-4)22-12-11-19-24-17(6-2)15(3)26-19;/h5,7-10H,1,6,11-14H2,2-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 4.10, 9 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]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111556697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).