1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

C15H17F2N3S — CID 111941271

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCCc1c(F)cccc1F)NCc1ccsc1
InChIInChI=1S/C15H17F2N3S/c1-18-15(20-9-11-6-8-21-10-11)19-7-5-12-13(16)3-2-4-14(12)17/h2-4,6,8,10H,5,7,9H2,1H3,(H2,18,19,20)
InChIKeySSMYWMDOBFBNFG-UHFFFAOYSA-N
MW309.38 g/mol
LogP2.93
Rot. Bonds5

About 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111941271) has the molecular formula C15H17F2N3S and a molecular weight of 309.38 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111941271
Molecular FormulaC15H17F2N3S
Molecular Weight309.38 g/mol
Exact Mass309.11
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(/NCCc1c(F)cccc1F)NCc1ccsc1
InChIInChI=1S/C15H17F2N3S/c1-18-15(20-9-11-6-8-21-10-11)19-7-5-12-13(16)3-2-4-14(12)17/h2-4,6,8,10H,5,7,9H2,1H3,(H2,18,19,20)
InChIKeySSMYWMDOBFBNFG-UHFFFAOYSA-N
XLogP2.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.93
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-(4-chlorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111196680
2-methyl-1-(2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine
CID 111349622
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111714163
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111601790
2-methyl-1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941129
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940515
1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
CID 111151144
1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111130694
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111247231
1-[3-(4-fluorophenoxy)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941143
2-methyl-1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111941013
1-[3-(dimethylamino)propyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940580

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (CID 111941271) is 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is C/N=C(/NCCc1c(F)cccc1F)NCc1ccsc1.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is SSMYWMDOBFBNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3S/c1-18-15(20-9-11-6-8-21-10-11)19-7-5-12-13(16)3-2-4-14(12)17/h2-4,6,8,10H,5,7,9H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 309.38 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111941271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).