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

C23H30N4OS — CID 111555175

IUPAC2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N\C)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C23H30N4OS/c1-3-14-28-22-7-5-4-6-20(22)18-26-23(24-2)25-17-19-8-10-21(11-9-19)27-12-15-29-16-13-27/h3-11H,1,12-18H2,2H3,(H2,24,25,26)
InChIKeySNIPEDNJZNJZJI-UHFFFAOYSA-N
MW410.59 g/mol
LogP3.67
Rot. Bonds8

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

2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111555175) has the molecular formula C23H30N4OS and a molecular weight of 410.59 g/mol. Its IUPAC name is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
PubChem CID111555175
Molecular FormulaC23H30N4OS
Molecular Weight410.59 g/mol
Exact Mass410.21
IUPAC Name2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
SMILESC=CCOc1ccccc1CN/C(=N\C)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C23H30N4OS/c1-3-14-28-22-7-5-4-6-20(22)18-26-23(24-2)25-17-19-8-10-21(11-9-19)27-12-15-29-16-13-27/h3-11H,1,12-18H2,2H3,(H2,24,25,26)
InChIKeySNIPEDNJZNJZJI-UHFFFAOYSA-N
XLogP3.67
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.59
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111865237
2-methyl-1-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111556454
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111556831
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111174015
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111555731
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine
CID 111982547
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111556039
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(2-thiomorpholin-4-ylsulfonylethyl)guanidine;hydroiodide
CID 111982546
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111556038
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111556191
2-methyl-1-propyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine
CID 111227047
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556068

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine (CID 111555175) is 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is C=CCOc1ccccc1CN/C(=N\C)NCc1ccc(N2CCSCC2)cc1.
What is the InChIKey of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is SNIPEDNJZNJZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4OS/c1-3-14-28-22-7-5-4-6-20(22)18-26-23(24-2)25-17-19-8-10-21(11-9-19)27-12-15-29-16-13-27/h3-11H,1,12-18H2,2H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine?
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 410.59 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111555175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).