2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine

C19H34N4O3S2 — CID 111212883

IUPAC2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIInChI=1S/C19H34N4O3S2/c1-4-5-6-7-8-16(2)22-19(20-3)21-15-17-9-10-18(27-17)28(24,25)23-11-13-26-14-12-23/h9-10,16H,4-8,11-15H2,1-3H3,(H2,20,21,22)
InChIKeyMEBJYAIUXUMFNO-UHFFFAOYSA-N
MW430.64 g/mol
LogP2.79
Rot. Bonds10

About 2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine

2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine (PubChem CID 111212883) has the molecular formula C19H34N4O3S2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine
PubChem CID111212883
Molecular FormulaC19H34N4O3S2
Molecular Weight430.64 g/mol
Exact Mass430.21
IUPAC Name2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine
SMILESCCCCCCC(C)N/C(=N\C)NCc1ccc(S(=O)(=O)N2CCOCC2)s1
InChIInChI=1S/C19H34N4O3S2/c1-4-5-6-7-8-16(2)22-19(20-3)21-15-17-9-10-18(27-17)28(24,25)23-11-13-26-14-12-23/h9-10,16H,4-8,11-15H2,1-3H3,(H2,20,21,22)
InChIKeyMEBJYAIUXUMFNO-UHFFFAOYSA-N
XLogP2.79
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 52.79
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-methylhexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111579597
1-butan-2-yl-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 110944016
2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228132
2-methyl-1-(4-methylcyclohexyl)-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111256900
1-(furan-2-ylmethyl)-2-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 119114490
N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 39792074
1-heptan-2-yl-2-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111195588
N-[(2S)-heptan-2-yl]-4-morpholin-4-ylsulfonylbenzamide
CID 7927777
1-butyl-3-ethyl-2-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111149517
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111717546
1-methyl-3-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-1-[(1R)-1-phenylethyl]urea
CID 41191153
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195461

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine?
The IUPAC name of 2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine (CID 111212883) is 2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine.
What is the SMILES notation for 2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine?
The canonical SMILES for 2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine is CCCCCCC(C)N/C(=N\C)NCc1ccc(S(=O)(=O)N2CCOCC2)s1.
What is the InChIKey of 2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine?
The InChIKey is MEBJYAIUXUMFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S2/c1-4-5-6-7-8-16(2)22-19(20-3)21-15-17-9-10-18(27-17)28(24,25)23-11-13-26-14-12-23/h9-10,16H,4-8,11-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine?
2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine has a molecular weight of 430.64 g/mol, XLogP of 2.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-octan-2-ylguanidine is sourced from PubChem (CID 111212883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).