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

C17H24FIN4S — CID 111531480

IUPAC1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCc2ccc(C)c(F)c2)s1.I
InChIInChI=1S/C17H23FN4S.HI/c1-4-14-11-21-16(23-14)7-8-20-17(19-3)22-10-13-6-5-12(2)15(18)9-13;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,19,20,22);1H
InChIKeyURMIMNVGNHIKJR-UHFFFAOYSA-N
MW462.38 g/mol
LogP3.68
Rot. Bonds6

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

1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111531480) has the molecular formula C17H24FIN4S and a molecular weight of 462.38 g/mol. Its IUPAC name is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111531480
Molecular FormulaC17H24FIN4S
Molecular Weight462.38 g/mol
Exact Mass462.08
IUPAC Name1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCc1cnc(CCN/C(=N\C)NCc2ccc(C)c(F)c2)s1.I
InChIInChI=1S/C17H23FN4S.HI/c1-4-14-11-21-16(23-14)7-8-20-17(19-3)22-10-13-6-5-12(2)15(18)9-13;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,19,20,22);1H
InChIKeyURMIMNVGNHIKJR-UHFFFAOYSA-N
XLogP3.68
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 53.68
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

1-[(4-bromo-3-fluorophenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532768
N-[2-[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111531090
1-(2,3-dihydro-1H-inden-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532074
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532536
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531809
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532980
1-[(5-bromo-2-fluorophenyl)methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531611
N,N-diethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111532926
N-ethyl-4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111531870
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512833
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine
CID 111533201
methyl 5-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 111531939

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111531480) is 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is CCc1cnc(CCN/C(=N\C)NCc2ccc(C)c(F)c2)s1.I.
What is the InChIKey of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is URMIMNVGNHIKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4S.HI/c1-4-14-11-21-16(23-14)7-8-20-17(19-3)22-10-13-6-5-12(2)15(18)9-13;/h5-6,9,11H,4,7-8,10H2,1-3H3,(H2,19,20,22);1H.
What are the key properties of 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 462.38 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111531480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).