1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine

C14H16F2N4O2S2 — CID 111901495

IUPAC1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)NCc1cc(F)ccc1F
InChIInChI=1S/C14H16F2N4O2S2/c1-18-14(19-7-9-6-10(15)2-4-12(9)16)20-8-11-3-5-13(23-11)24(17,21)22/h2-6H,7-8H2,1H3,(H2,17,21,22)(H2,18,19,20)
InChIKeyFJPMGULZACSQPM-UHFFFAOYSA-N
MW374.44 g/mol
LogP1.54
Rot. Bonds5

About 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine

1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (PubChem CID 111901495) has the molecular formula C14H16F2N4O2S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
PubChem CID111901495
Molecular FormulaC14H16F2N4O2S2
Molecular Weight374.44 g/mol
Exact Mass374.07
IUPAC Name1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(N)(=O)=O)s1)NCc1cc(F)ccc1F
InChIInChI=1S/C14H16F2N4O2S2/c1-18-14(19-7-9-6-10(15)2-4-12(9)16)20-8-11-3-5-13(23-11)24(17,21)22/h2-6H,7-8H2,1H3,(H2,17,21,22)(H2,18,19,20)
InChIKeyFJPMGULZACSQPM-UHFFFAOYSA-N
XLogP1.54
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 51.54
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'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111264556
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111708925
1-[(2,5-difluorophenyl)methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine
CID 111902871
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111903148
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111892395
2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 110978327
2-methyl-1-propan-2-yl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111124758
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111902108
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111783470
1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110991352
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
2-methyl-1-(oxolan-3-ylmethyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 119150928

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (CID 111901495) is 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is C/N=C(\NCc1ccc(S(N)(=O)=O)s1)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The InChIKey is FJPMGULZACSQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O2S2/c1-18-14(19-7-9-6-10(15)2-4-12(9)16)20-8-11-3-5-13(23-11)24(17,21)22/h2-6H,7-8H2,1H3,(H2,17,21,22)(H2,18,19,20).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine has a molecular weight of 374.44 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111901495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).