2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

C20H29IN4O3S2 — CID 111898796

IUPAC2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)s1)NCc1ccccc1CS(=O)(=O)N1CCOCC1.I
InChIInChI=1S/C20H28N4O3S2.HI/c1-16-7-8-19(28-16)14-23-20(21-2)22-13-17-5-3-4-6-18(17)15-29(25,26)24-9-11-27-12-10-24;/h3-8H,9-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyALYQGHLISKYIFI-UHFFFAOYSA-N
MW564.52 g/mol
LogP2.70
Rot. Bonds7

About 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111898796) has the molecular formula C20H29IN4O3S2 and a molecular weight of 564.52 g/mol. Its IUPAC name is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111898796
Molecular FormulaC20H29IN4O3S2
Molecular Weight564.52 g/mol
Exact Mass564.07
IUPAC Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)s1)NCc1ccccc1CS(=O)(=O)N1CCOCC1.I
InChIInChI=1S/C20H28N4O3S2.HI/c1-16-7-8-19(28-16)14-23-20(21-2)22-13-17-5-3-4-6-18(17)15-29(25,26)24-9-11-27-12-10-24;/h3-8H,9-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyALYQGHLISKYIFI-UHFFFAOYSA-N
XLogP2.70
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-methylthiophen-2-yl)methyl]-1-[2-(morpholin-4-ylsulfonylmethyl)phenyl]methanamine
CID 119111404
2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine
CID 111228137
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111266623
2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472426
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111611585
2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111628926
1-cyclohexyl-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 110958255
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111707739
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111230502
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111899129
2-methyl-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]benzamide
CID 24541772
(2R)-2-amino-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]propanamide
CID 119275554

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111898796) is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C)s1)NCc1ccccc1CS(=O)(=O)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ALYQGHLISKYIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S2.HI/c1-16-7-8-19(28-16)14-23-20(21-2)22-13-17-5-3-4-6-18(17)15-29(25,26)24-9-11-27-12-10-24;/h3-8H,9-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 564.52 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111898796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).