2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

C18H25IN4O2S2 — CID 111939018

IUPAC2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccsc1.I
InChIInChI=1S/C18H24N4O2S2.HI/c1-19-18(21-13-16-8-11-25-14-16)20-12-15-4-6-17(7-5-15)26(23,24)22-9-2-3-10-22;/h4-8,11,14H,2-3,9-10,12-13H2,1H3,(H2,19,20,21);1H
InChIKeySTUAFHMSAGJJKC-UHFFFAOYSA-N
MW520.46 g/mol
LogP3.02
Rot. Bonds6

About 2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide

2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111939018) has the molecular formula C18H25IN4O2S2 and a molecular weight of 520.46 g/mol. Its IUPAC name is 2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111939018
Molecular FormulaC18H25IN4O2S2
Molecular Weight520.46 g/mol
Exact Mass520.05
IUPAC Name2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccsc1.I
InChIInChI=1S/C18H24N4O2S2.HI/c1-19-18(21-13-16-8-11-25-14-16)20-12-15-4-6-17(7-5-15)26(23,24)22-9-2-3-10-22;/h4-8,11,14H,2-3,9-10,12-13H2,1H3,(H2,19,20,21);1H
InChIKeySTUAFHMSAGJJKC-UHFFFAOYSA-N
XLogP3.02
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.02
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'}, {'alert_name': 'iodine', '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
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111181910
2-methyl-1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111411282
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111897585
1-hexyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111160954
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-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111351379
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326
2-methyl-1-(3-methylbutan-2-yl)-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111001211
1-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940134

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111939018) is 2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1ccsc1.I.
What is the InChIKey of 2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is STUAFHMSAGJJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S2.HI/c1-19-18(21-13-16-8-11-25-14-16)20-12-15-4-6-17(7-5-15)26(23,24)22-9-2-3-10-22;/h4-8,11,14H,2-3,9-10,12-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111939018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).