1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

C18H27FN4OS — CID 111876329

IUPAC1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(F)c1)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C18H27FN4OS/c1-20-17(21-12-15-3-2-4-16(19)11-15)22-13-18(5-10-25-14-18)23-6-8-24-9-7-23/h2-4,11H,5-10,12-14H2,1H3,(H2,20,21,22)
InChIKeyFUBSTGCUGILNPH-UHFFFAOYSA-N
MW366.51 g/mol
LogP1.70
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine

1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (PubChem CID 111876329) has the molecular formula C18H27FN4OS and a molecular weight of 366.51 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
PubChem CID111876329
Molecular FormulaC18H27FN4OS
Molecular Weight366.51 g/mol
Exact Mass366.19
IUPAC Name1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
SMILESC/N=C(\NCc1cccc(F)c1)NCC1(N2CCOCC2)CCSC1
InChIInChI=1S/C18H27FN4OS/c1-20-17(21-12-15-3-2-4-16(19)11-15)22-13-18(5-10-25-14-18)23-6-8-24-9-7-23/h2-4,11H,5-10,12-14H2,1H3,(H2,20,21,22)
InChIKeyFUBSTGCUGILNPH-UHFFFAOYSA-N
XLogP1.70
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267913
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267912
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
CID 111877912
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111174292
1-[2-(3-fluorophenoxy)butyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 109475826
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111897728
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111865077
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111591222
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111311237
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111233272
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111355498
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111878587

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine (CID 111876329) is 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is C/N=C(\NCc1cccc(F)c1)NCC1(N2CCOCC2)CCSC1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
The InChIKey is FUBSTGCUGILNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN4OS/c1-20-17(21-12-15-3-2-4-16(19)11-15)22-13-18(5-10-25-14-18)23-6-8-24-9-7-23/h2-4,11H,5-10,12-14H2,1H3,(H2,20,21,22).
What are the key properties of 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine?
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine has a molecular weight of 366.51 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111876329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).