1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine

C16H26FN3S — CID 111609176

IUPAC1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCC(C)(C)SC
InChIInChI=1S/C16H26FN3S/c1-6-18-15(20-11-16(3,4)21-5)19-10-13-8-7-12(2)14(17)9-13/h7-9H,6,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyIEKYCHYGLQGIKZ-UHFFFAOYSA-N
MW311.47 g/mol
LogP3.33
Rot. Bonds6

About 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine (PubChem CID 111609176) has the molecular formula C16H26FN3S and a molecular weight of 311.47 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
PubChem CID111609176
Molecular FormulaC16H26FN3S
Molecular Weight311.47 g/mol
Exact Mass311.18
IUPAC Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCC(C)(C)SC
InChIInChI=1S/C16H26FN3S/c1-6-18-15(20-11-16(3,4)21-5)19-10-13-8-7-12(2)14(17)9-13/h7-9H,6,10-11H2,1-5H3,(H2,18,19,20)
InChIKeyIEKYCHYGLQGIKZ-UHFFFAOYSA-N
XLogP3.33
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 53.33
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-ethyl-2-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611020
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111845717
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111671926
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845716
1-benzyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 110954610
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610469
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611300
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(3-methoxypropyl)guanidine
CID 110976361
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111846475
N-ethyl-3-[[[ethylamino-[(2-methyl-2-methylsulfanylpropyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111610585

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine (CID 111609176) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine is CCN/C(=N\Cc1ccc(C)c(F)c1)NCC(C)(C)SC.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
The InChIKey is IEKYCHYGLQGIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3S/c1-6-18-15(20-11-16(3,4)21-5)19-10-13-8-7-12(2)14(17)9-13/h7-9H,6,10-11H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine?
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine has a molecular weight of 311.47 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-(2-methyl-2-methylsulfanylpropyl)guanidine is sourced from PubChem (CID 111609176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).