1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

C14H18FIN4O2S2 — CID 111264556

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)NCc1ccccc1F.I
InChIInChI=1S/C14H17FN4O2S2.HI/c1-17-14(18-8-10-4-2-3-5-12(10)15)19-9-11-6-7-13(22-11)23(16,20)21;/h2-7H,8-9H2,1H3,(H2,16,20,21)(H2,17,18,19);1H
InChIKeyRCVPUSAYGUMSNB-UHFFFAOYSA-N
MW484.36 g/mol
LogP2.02
Rot. Bonds5

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide

1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111264556) has the molecular formula C14H18FIN4O2S2 and a molecular weight of 484.36 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111264556
Molecular FormulaC14H18FIN4O2S2
Molecular Weight484.36 g/mol
Exact Mass483.99
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)NCc1ccccc1F.I
InChIInChI=1S/C14H17FN4O2S2.HI/c1-17-14(18-8-10-4-2-3-5-12(10)15)19-9-11-6-7-13(22-11)23(16,20)21;/h2-7H,8-9H2,1H3,(H2,16,20,21)(H2,17,18,19);1H
InChIKeyRCVPUSAYGUMSNB-UHFFFAOYSA-N
XLogP2.02
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.36
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111901495
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111264558
2-methyl-1-propan-2-yl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111124758
2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 110978327
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111010972
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111708925
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111635517
2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111676956
1-(2,3-diphenylpropyl)-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 109389816
1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110991352
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111892395
2-methyl-1-[(5-sulfamoylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295244

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111264556) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(S(N)(=O)=O)s1)NCc1ccccc1F.I.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is RCVPUSAYGUMSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2S2.HI/c1-17-14(18-8-10-4-2-3-5-12(10)15)19-9-11-6-7-13(22-11)23(16,20)21;/h2-7H,8-9H2,1H3,(H2,16,20,21)(H2,17,18,19);1H.
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 484.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111264556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).