2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine

C18H32N4O3S2 — CID 111579597

IUPAC2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCCCCC(C)C)NCc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIInChI=1S/C18H32N4O3S2/c1-15(2)6-4-5-9-20-18(19-3)21-14-16-7-8-17(26-16)27(23,24)22-10-12-25-13-11-22/h7-8,15H,4-6,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyOEDLVYNRFUZQMF-UHFFFAOYSA-N
MW416.61 g/mol
LogP2.26
Rot. Bonds9

About 2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine

2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine (PubChem CID 111579597) has the molecular formula C18H32N4O3S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
PubChem CID111579597
Molecular FormulaC18H32N4O3S2
Molecular Weight416.61 g/mol
Exact Mass416.19
IUPAC Name2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCCCCC(C)C)NCc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIInChI=1S/C18H32N4O3S2/c1-15(2)6-4-5-9-20-18(19-3)21-14-16-7-8-17(26-16)27(23,24)22-10-12-25-13-11-22/h7-8,15H,4-6,9-14H2,1-3H3,(H2,19,20,21)
InChIKeyOEDLVYNRFUZQMF-UHFFFAOYSA-N
XLogP2.26
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 52.26
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-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228132
2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine
CID 111212883
1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 119114490
2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111256900
N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 39792074
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111717546
2-methyl-1-(3-methylbutyl)-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine
CID 110978327
1-butan-2-yl-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 110944016
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111228953
1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149517
1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111867815
1-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-[(1R)-1-phenylethyl]urea
CID 41191153

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine (CID 111579597) is 2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine is C/N=C(\NCCCCC(C)C)NCc1ccc(S(=O)(=O)N2CCOCC2)s1.
What is the InChIKey of 2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine?
The InChIKey is OEDLVYNRFUZQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3S2/c1-15(2)6-4-5-9-20-18(19-3)21-14-16-7-8-17(26-16)27(23,24)22-10-12-25-13-11-22/h7-8,15H,4-6,9-14H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine?
2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine has a molecular weight of 416.61 g/mol, XLogP of 2.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111579597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).