2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

C19H26N4O2S2 — CID 111897585

IUPAC2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(C)s1
InChIInChI=1S/C19H26N4O2S2/c1-15-5-8-17(26-15)14-22-19(20-2)21-13-16-6-9-18(10-7-16)27(24,25)23-11-3-4-12-23/h5-10H,3-4,11-14H2,1-2H3,(H2,20,21,22)
InChIKeyLYSYSWPSEGQLKG-UHFFFAOYSA-N
MW406.58 g/mol
LogP2.71
Rot. Bonds6

About 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine

2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 111897585) has the molecular formula C19H26N4O2S2 and a molecular weight of 406.58 g/mol. Its IUPAC name is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID111897585
Molecular FormulaC19H26N4O2S2
Molecular Weight406.58 g/mol
Exact Mass406.15
IUPAC Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(C)s1
InChIInChI=1S/C19H26N4O2S2/c1-15-5-8-17(26-15)14-22-19(20-2)21-13-16-6-9-18(10-7-16)27(24,25)23-11-3-4-12-23/h5-10H,3-4,11-14H2,1-2H3,(H2,20,21,22)
InChIKeyLYSYSWPSEGQLKG-UHFFFAOYSA-N
XLogP2.71
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.58
LogP ≤ 52.71
H-Bond Donors ≤ 52
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-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 51131559
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111360211
2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111939018
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111845420
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897700
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111181910
2-methyl-1-(2-methylsulfanylethyl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111345333
2-methyl-1-pentyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111128773
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111001211
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111691872
1-hexyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111160954

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine (CID 111897585) is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is C/N=C(/NCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccc(C)s1.
What is the InChIKey of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is LYSYSWPSEGQLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2S2/c1-15-5-8-17(26-15)14-22-19(20-2)21-13-16-6-9-18(10-7-16)27(24,25)23-11-3-4-12-23/h5-10H,3-4,11-14H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine?
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 406.58 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111897585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).