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

C17H25IN4S — CID 111090498

IUPAC2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCc2nc(CC)c(C)s2)c1.I
InChIInChI=1S/C17H24N4S.HI/c1-4-13-7-6-8-14(11-13)20-17(18)19-10-9-16-21-15(5-2)12(3)22-16;/h6-8,11H,4-5,9-10H2,1-3H3,(H3,18,19,20);1H
InChIKeyLHMQLSNLBCAGPS-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.16
Rot. Bonds6

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

2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide (PubChem CID 111090498) has the molecular formula C17H25IN4S and a molecular weight of 444.39 g/mol. Its IUPAC name is 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
PubChem CID111090498
Molecular FormulaC17H25IN4S
Molecular Weight444.39 g/mol
Exact Mass444.08
IUPAC Name2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCc2nc(CC)c(C)s2)c1.I
InChIInChI=1S/C17H24N4S.HI/c1-4-13-7-6-8-14(11-13)20-17(18)19-10-9-16-21-15(5-2)12(3)22-16;/h6-8,11H,4-5,9-10H2,1-3H3,(H3,18,19,20);1H
InChIKeyLHMQLSNLBCAGPS-UHFFFAOYSA-N
XLogP4.16
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine
CID 111090499
2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111090512
1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111090472
1-(3-ethylphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111802467
1-(3-ethylphenyl)-2-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111031276
1-(3-ethylphenyl)-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 111035398
1-(3-ethylphenyl)-2-(2-thiophen-2-ylethyl)guanidine
CID 111030708
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-(3-ethylphenyl)guanidine
CID 111817462
1-(3-ethylphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111046944
1-ethyl-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
CID 109460211
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-[(6-chloro-3-pyridinyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111041944

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide (CID 111090498) is 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide is CCc1cccc(N/C(N)=N/CCc2nc(CC)c(C)s2)c1.I.
What is the InChIKey of 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
The InChIKey is LHMQLSNLBCAGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.HI/c1-4-13-7-6-8-14(11-13)20-17(18)19-10-9-16-21-15(5-2)12(3)22-16;/h6-8,11H,4-5,9-10H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide?
2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide has a molecular weight of 444.39 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]-1-(3-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111090498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).