1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

C16H20FN3S — CID 111230589

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(F)cc1)NCc1sccc1C
InChIInChI=1S/C16H20FN3S/c1-12-8-10-21-15(12)11-20-16(18-2)19-9-7-13-3-5-14(17)6-4-13/h3-6,8,10H,7,9,11H2,1-2H3,(H2,18,19,20)
InChIKeyQZCACRVTZRBXEB-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.10
Rot. Bonds5

About 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111230589) has the molecular formula C16H20FN3S and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
PubChem CID111230589
Molecular FormulaC16H20FN3S
Molecular Weight305.42 g/mol
Exact Mass305.14
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCCc1ccc(F)cc1)NCc1sccc1C
InChIInChI=1S/C16H20FN3S/c1-12-8-10-21-15(12)11-20-16(18-2)19-9-7-13-3-5-14(17)6-4-13/h3-6,8,10H,7,9,11H2,1-2H3,(H2,18,19,20)
InChIKeyQZCACRVTZRBXEB-UHFFFAOYSA-N
XLogP3.10
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111589398
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111245281
1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111566736
1-[2-(5-iodothiophen-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893103
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111892866
1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111832730
2-methyl-1-(2-methylsulfonylethyl)-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893752
1-[(3-methoxy-4-methylphenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893619
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893577
1-[(4-cyanophenyl)methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893167
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893548

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine (CID 111230589) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is C/N=C(/NCCc1ccc(F)cc1)NCc1sccc1C.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is QZCACRVTZRBXEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3S/c1-12-8-10-21-15(12)11-20-16(18-2)19-9-7-13-3-5-14(17)6-4-13/h3-6,8,10H,7,9,11H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine?
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 305.42 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111230589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).