3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C18H27FIN5S — CID 109420827

IUPAC3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)c1cccc(F)c1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H26FN5S.HI/c1-14-22-16(13-25-14)12-24(4)18(20-2)21-9-6-10-23(3)17-8-5-7-15(19)11-17;/h5,7-8,11,13H,6,9-10,12H2,1-4H3,(H,20,21);1H
InChIKeyKLWIVWLVIYTQKM-UHFFFAOYSA-N
MW491.42 g/mol
LogP3.74
Rot. Bonds7

About 3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109420827) has the molecular formula C18H27FIN5S and a molecular weight of 491.42 g/mol. Its IUPAC name is 3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109420827
Molecular FormulaC18H27FIN5S
Molecular Weight491.42 g/mol
Exact Mass491.10
IUPAC Name3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCN(C)c1cccc(F)c1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H26FN5S.HI/c1-14-22-16(13-25-14)12-24(4)18(20-2)21-9-6-10-23(3)17-8-5-7-15(19)11-17;/h5,7-8,11,13H,6,9-10,12H2,1-4H3,(H,20,21);1H
InChIKeyKLWIVWLVIYTQKM-UHFFFAOYSA-N
XLogP3.74
TPSA43.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 109422918
3-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421407
3-[4-(diethylamino)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422331
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109423855
1,2-dimethyl-3-(5-methylhexyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420791
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
1,2-dimethyl-3-[2-(3-methylphenyl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421506
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109421042
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 109421689
1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425049
3-[3-(methanesulfonamido)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425091
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 109421587

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109420827) is 3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCCN(C)c1cccc(F)c1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is KLWIVWLVIYTQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5S.HI/c1-14-22-16(13-25-14)12-24(4)18(20-2)21-9-6-10-23(3)17-8-5-7-15(19)11-17;/h5,7-8,11,13H,6,9-10,12H2,1-4H3,(H,20,21);1H.
What are the key properties of 3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 491.42 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluoro-N-methylanilino)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109420827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).