1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide

C19H29F2IN4O2S — CID 111865077

IUPAC1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(F)F)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C19H28F2N4O2S.HI/c1-22-18(23-12-15-4-2-3-5-16(15)27-17(20)21)24-13-19(6-11-28-14-19)25-7-9-26-10-8-25;/h2-5,17H,6-14H2,1H3,(H2,22,23,24);1H
InChIKeyKNOMNAQBNDZBIU-UHFFFAOYSA-N
MW542.43 g/mol
LogP2.78
Rot. Bonds7

About 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111865077) has the molecular formula C19H29F2IN4O2S and a molecular weight of 542.43 g/mol. Its IUPAC name is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111865077
Molecular FormulaC19H29F2IN4O2S
Molecular Weight542.43 g/mol
Exact Mass542.10
IUPAC Name1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1OC(F)F)NCC1(N2CCOCC2)CCSC1.I
InChIInChI=1S/C19H28F2N4O2S.HI/c1-22-18(23-12-15-4-2-3-5-16(15)27-17(20)21)24-13-19(6-11-28-14-19)25-7-9-26-10-8-25;/h2-5,17H,6-14H2,1H3,(H2,22,23,24);1H
InChIKeyKNOMNAQBNDZBIU-UHFFFAOYSA-N
XLogP2.78
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.43
LogP ≤ 52.78
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111004328
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111864919
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111174292
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111878587
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111865543
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine
CID 111876329
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111897728
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267912
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-(1-phenylethyl)guanidine;hydroiodide
CID 110947889
2-methyl-1-[(3-morpholin-4-ylthiolan-3-yl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267913
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111865488
2-methyl-1-[2-(3-methylphenoxy)propyl]-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide
CID 111686135

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide (CID 111865077) is 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccccc1OC(F)F)NCC1(N2CCOCC2)CCSC1.I.
What is the InChIKey of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is KNOMNAQBNDZBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F2N4O2S.HI/c1-22-18(23-12-15-4-2-3-5-16(15)27-17(20)21)24-13-19(6-11-28-14-19)25-7-9-26-10-8-25;/h2-5,17H,6-14H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide?
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 542.43 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(3-morpholin-4-ylthiolan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111865077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).