2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

C18H28N4O3S2 — CID 111982547

IUPAC2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C18H28N4O3S2/c1-3-11-25-17-7-5-4-6-16(17)15-21-18(19-2)20-8-14-27(23,24)22-9-12-26-13-10-22/h3-7H,1,8-15H2,2H3,(H2,19,20,21)
InChIKeySCFMEKLNLVCALB-UHFFFAOYSA-N
MW412.58 g/mol
LogP1.29
Rot. Bonds9

About 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine

2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (PubChem CID 111982547) has the molecular formula C18H28N4O3S2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
PubChem CID111982547
Molecular FormulaC18H28N4O3S2
Molecular Weight412.58 g/mol
Exact Mass412.16
IUPAC Name2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
SMILESC=CCOc1ccccc1CN/C(=N/C)NCCS(=O)(=O)N1CCSCC1
InChIInChI=1S/C18H28N4O3S2/c1-3-11-25-17-7-5-4-6-16(17)15-21-18(19-2)20-8-14-27(23,24)22-9-12-26-13-10-22/h3-7H,1,8-15H2,2H3,(H2,19,20,21)
InChIKeySCFMEKLNLVCALB-UHFFFAOYSA-N
XLogP1.29
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.58
LogP ≤ 51.29
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982546
2-methyl-1-(2-methylsulfonylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555251
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111982711
1-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982710
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111833186
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555265
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111555175
1-benzyl-2-methyl-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111546160
2-methyl-N-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111556232
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111555967
2-methyl-1-(2-thiomorpholin-4-ylsulfonylethyl)-3-(thiophen-2-ylmethyl)guanidine
CID 111833359
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111556191

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine (CID 111982547) is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is C=CCOc1ccccc1CN/C(=N/C)NCCS(=O)(=O)N1CCSCC1.
What is the InChIKey of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
The InChIKey is SCFMEKLNLVCALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S2/c1-3-11-25-17-7-5-4-6-16(17)15-21-18(19-2)20-8-14-27(23,24)22-9-12-26-13-10-22/h3-7H,1,8-15H2,2H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine?
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine has a molecular weight of 412.58 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine is sourced from PubChem (CID 111982547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).