2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine

C19H32N4O3S2 — CID 111628926

IUPAC2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCSC)NCc1ccccc1CS(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H32N4O3S2/c1-20-19(21-9-5-6-14-27-2)22-15-17-7-3-4-8-18(17)16-28(24,25)23-10-12-26-13-11-23/h3-4,7-8H,5-6,9-16H2,1-2H3,(H2,20,21,22)
InChIKeyDIKYZOKEUWPJCG-UHFFFAOYSA-N
MW428.62 g/mol
LogP1.66
Rot. Bonds10

About 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine

2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine (PubChem CID 111628926) has the molecular formula C19H32N4O3S2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
PubChem CID111628926
Molecular FormulaC19H32N4O3S2
Molecular Weight428.62 g/mol
Exact Mass428.19
IUPAC Name2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCSC)NCc1ccccc1CS(=O)(=O)N1CCOCC1
InChIInChI=1S/C19H32N4O3S2/c1-20-19(21-9-5-6-14-27-2)22-15-17-7-3-4-8-18(17)16-28(24,25)23-10-12-26-13-11-23/h3-4,7-8H,5-6,9-16H2,1-2H3,(H2,20,21,22)
InChIKeyDIKYZOKEUWPJCG-UHFFFAOYSA-N
XLogP1.66
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-propylguanidine
CID 111228137
2-methyl-1-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472426
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine
CID 111266623
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111611585
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-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111898796
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-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626539
2-methyl-1-(4-methylsulfanylbutyl)-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111629311
(2R)-2-amino-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]propanamide
CID 119275554
1-benzyl-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626015

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine (CID 111628926) is 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine is C/N=C(\NCCCCSC)NCc1ccccc1CS(=O)(=O)N1CCOCC1.
What is the InChIKey of 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
The InChIKey is DIKYZOKEUWPJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S2/c1-20-19(21-9-5-6-14-27-2)22-15-17-7-3-4-8-18(17)16-28(24,25)23-10-12-26-13-11-23/h3-4,7-8H,5-6,9-16H2,1-2H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine?
2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine has a molecular weight of 428.62 g/mol, XLogP of 1.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-methylsulfanylbutyl)-3-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111628926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).