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

C15H21IN4OS — CID 111822072

IUPAC2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCCc1cnc(CC/N=C(\N)Nc2ccc(OC)cc2)s1.I
InChIInChI=1S/C15H20N4OS.HI/c1-3-13-10-18-14(21-13)8-9-17-15(16)19-11-4-6-12(20-2)7-5-11;/h4-7,10H,3,8-9H2,1-2H3,(H3,16,17,19);1H
InChIKeyQRFHZTITLSJOAB-UHFFFAOYSA-N
MW432.33 g/mol
LogP3.30
Rot. Bonds6

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

2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111822072) has the molecular formula C15H21IN4OS and a molecular weight of 432.33 g/mol. Its IUPAC name is 2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
PubChem CID111822072
Molecular FormulaC15H21IN4OS
Molecular Weight432.33 g/mol
Exact Mass432.05
IUPAC Name2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
SMILESCCc1cnc(CC/N=C(\N)Nc2ccc(OC)cc2)s1.I
InChIInChI=1S/C15H20N4OS.HI/c1-3-13-10-18-14(21-13)8-9-17-15(16)19-11-4-6-12(20-2)7-5-11;/h4-7,10H,3,8-9H2,1-2H3,(H3,16,17,19);1H
InChIKeyQRFHZTITLSJOAB-UHFFFAOYSA-N
XLogP3.30
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 53.30
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

2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-(3-methoxyphenyl)guanidine
CID 119148420
1-(3,4-dimethoxyphenyl)-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111817273
2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-1-phenylguanidine
CID 103696932
2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(2-phenylethyl)guanidine
CID 111822089
2-[2-(2-fluorophenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111031471
2-[2-(4-methoxyphenyl)ethyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111024107
1-(4-methoxyphenyl)-2-[2-(4-prop-2-ynoxyphenyl)ethyl]guanidine;hydroiodide
CID 111086530
1-(4-methoxyphenyl)-2-(2-methylsulfanylethyl)guanidine
CID 111030340
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111817423
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111089118
2-[2-(4-ethylpiperazin-1-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111057155
1-(4-methoxyphenyl)-2-[2-(4-phenylmethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111072148

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide (CID 111822072) is 2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is CCc1cnc(CC/N=C(\N)Nc2ccc(OC)cc2)s1.I.
What is the InChIKey of 2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is QRFHZTITLSJOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS.HI/c1-3-13-10-18-14(21-13)8-9-17-15(16)19-11-4-6-12(20-2)7-5-11;/h4-7,10H,3,8-9H2,1-2H3,(H3,16,17,19);1H.
What are the key properties of 2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide?
2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 432.33 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111822072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).