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

C13H18N4O2S3 — CID 111892395

IUPAC2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)s1)NCc1sccc1C
InChIInChI=1S/C13H18N4O2S3/c1-9-5-6-20-11(9)8-17-13(15-2)16-7-10-3-4-12(21-10)22(14,18)19/h3-6H,7-8H2,1-2H3,(H2,14,18,19)(H2,15,16,17)
InChIKeyMKELUNRCHPFAJN-UHFFFAOYSA-N
MW358.51 g/mol
LogP1.63
Rot. Bonds5

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

2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (PubChem CID 111892395) has the molecular formula C13H18N4O2S3 and a molecular weight of 358.51 g/mol. Its IUPAC name is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
PubChem CID111892395
Molecular FormulaC13H18N4O2S3
Molecular Weight358.51 g/mol
Exact Mass358.06
IUPAC Name2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)s1)NCc1sccc1C
InChIInChI=1S/C13H18N4O2S3/c1-9-5-6-20-11(9)8-17-13(15-2)16-7-10-3-4-12(21-10)22(14,18)19/h3-6H,7-8H2,1-2H3,(H2,14,18,19)(H2,15,16,17)
InChIKeyMKELUNRCHPFAJN-UHFFFAOYSA-N
XLogP1.63
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752
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-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111901495
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111264556
1-cyclopentyl-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 110991352
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893103
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893796
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
1-(2,3-diphenylpropyl)-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 109389816
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111593970
2-methyl-1-(2-phenylsulfanylpropyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 111676956

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine (CID 111892395) is 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is C/N=C(/NCc1ccc(S(N)(=O)=O)s1)NCc1sccc1C.
What is the InChIKey of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
The InChIKey is MKELUNRCHPFAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S3/c1-9-5-6-20-11(9)8-17-13(15-2)16-7-10-3-4-12(21-10)22(14,18)19/h3-6H,7-8H2,1-2H3,(H2,14,18,19)(H2,15,16,17).
What are the key properties of 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine?
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine has a molecular weight of 358.51 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111892395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).