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

C17H25IN4S — CID 111098804

IUPAC1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CCCCc2nc(C)cs2)cc1.I
InChIInChI=1S/C17H24N4S.HI/c1-3-14-7-9-15(10-8-14)21-17(18)19-11-5-4-6-16-20-13(2)12-22-16;/h7-10,12H,3-6,11H2,1-2H3,(H3,18,19,21);1H
InChIKeyULNKRSLLVMDSAT-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.38
Rot. Bonds7

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

1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111098804) has the molecular formula C17H25IN4S and a molecular weight of 444.39 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID111098804
Molecular FormulaC17H25IN4S
Molecular Weight444.39 g/mol
Exact Mass444.08
IUPAC Name1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/CCCCc2nc(C)cs2)cc1.I
InChIInChI=1S/C17H24N4S.HI/c1-3-14-7-9-15(10-8-14)21-17(18)19-11-5-4-6-16-20-13(2)12-22-16;/h7-10,12H,3-6,11H2,1-2H3,(H3,18,19,21);1H
InChIKeyULNKRSLLVMDSAT-UHFFFAOYSA-N
XLogP4.38
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3,4-dimethylphenyl)-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111097864
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 110935335
1,3-diethyl-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 110935338
1-(3-methylbutyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098770
N-(4-ethylphenyl)-3-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 110388497
1-(2,5-diethoxyphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
CID 111098843
1-(6-methylheptan-2-yl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111098794
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111098800
2-[(4-cyclopropyl-1,3-thiazol-2-yl)methyl]-1-(4-ethylphenyl)guanidine
CID 119164619
2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111098814
2-[2-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723
2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-1-octylguanidine
CID 111097861

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide (CID 111098804) is 1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is CCc1ccc(N/C(N)=N/CCCCc2nc(C)cs2)cc1.I.
What is the InChIKey of 1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is ULNKRSLLVMDSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4S.HI/c1-3-14-7-9-15(10-8-14)21-17(18)19-11-5-4-6-16-20-13(2)12-22-16;/h7-10,12H,3-6,11H2,1-2H3,(H3,18,19,21);1H.
What are the key properties of 1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide?
1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 444.39 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111098804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).