1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine

C17H20FN3OS — CID 111797095

IUPAC1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccc(O)c(F)c1
InChIInChI=1S/C17H20FN3OS/c1-19-17(20-9-10-23-14-5-3-2-4-6-14)21-12-13-7-8-16(22)15(18)11-13/h2-8,11,22H,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyMJTCDFONERYVBO-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.99
Rot. Bonds6

About 1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine

1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine (PubChem CID 111797095) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
PubChem CID111797095
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccc(O)c(F)c1
InChIInChI=1S/C17H20FN3OS/c1-19-17(20-9-10-23-14-5-3-2-4-6-14)21-12-13-7-8-16(22)15(18)11-13/h2-8,11,22H,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyMJTCDFONERYVBO-UHFFFAOYSA-N
XLogP2.99
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795485
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372870
2-methyl-1-[(4-nitrophenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373062
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111373423
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
1-ethyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 71931073
N-ethyl-4-[[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111372436
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(4-fluorophenyl)sulfanylethyl]-2-methylguanidine
CID 111567549
1-[(3-fluoro-4-hydroxyphenyl)methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111794638
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111795052
1-[2-(4-fluorophenyl)sulfanylethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111567421

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The IUPAC name of 1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine (CID 111797095) is 1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine.
What is the SMILES notation for 1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The canonical SMILES for 1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine is C/N=C(\NCCSc1ccccc1)NCc1ccc(O)c(F)c1.
What is the InChIKey of 1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
The InChIKey is MJTCDFONERYVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-19-17(20-9-10-23-14-5-3-2-4-6-14)21-12-13-7-8-16(22)15(18)11-13/h2-8,11,22H,9-10,12H2,1H3,(H2,19,20,21).
What are the key properties of 1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine?
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine has a molecular weight of 333.43 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine is sourced from PubChem (CID 111797095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).