1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide

C18H24FIN4O2S — CID 119132073

IUPAC1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(NS(C)(=O)=O)cc1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C18H23FN4O2S.HI/c1-20-18(23(2)13-15-4-8-16(19)9-5-15)21-12-14-6-10-17(11-7-14)22-26(3,24)25;/h4-11,22H,12-13H2,1-3H3,(H,20,21);1H
InChIKeyGRNJVCJYZATUNK-UHFFFAOYSA-N
MW506.39 g/mol
LogP3.02
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide

1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 119132073) has the molecular formula C18H24FIN4O2S and a molecular weight of 506.39 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID119132073
Molecular FormulaC18H24FIN4O2S
Molecular Weight506.39 g/mol
Exact Mass506.06
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(NS(C)(=O)=O)cc1)N(C)Cc1ccc(F)cc1.I
InChIInChI=1S/C18H23FN4O2S.HI/c1-20-18(23(2)13-15-4-8-16(19)9-5-15)21-12-14-6-10-17(11-7-14)22-26(3,24)25;/h4-11,22H,12-13H2,1-3H3,(H,20,21);1H
InChIKeyGRNJVCJYZATUNK-UHFFFAOYSA-N
XLogP3.02
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 53.02
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-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine
CID 119131430
N-ethyl-4-[[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111306472
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111307187
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine
CID 111307350
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111286132
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067
1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide
CID 111306530
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307553
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111307469
1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950525
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111289095

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide (CID 119132073) is 1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCc1ccc(NS(C)(=O)=O)cc1)N(C)Cc1ccc(F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is GRNJVCJYZATUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2S.HI/c1-20-18(23(2)13-15-4-8-16(19)9-5-15)21-12-14-6-10-17(11-7-14)22-26(3,24)25;/h4-11,22H,12-13H2,1-3H3,(H,20,21);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[4-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 119132073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).