1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

C17H22FN3S — CID 111940515

IUPAC1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCC(C)(C)c1ccccc1F
InChIInChI=1S/C17H22FN3S/c1-17(2,14-6-4-5-7-15(14)18)12-21-16(19-3)20-10-13-8-9-22-11-13/h4-9,11H,10,12H2,1-3H3,(H2,19,20,21)
InChIKeyHLBIMMLNCAXYIV-UHFFFAOYSA-N
MW319.45 g/mol
LogP3.53
Rot. Bonds5

About 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111940515) has the molecular formula C17H22FN3S and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111940515
Molecular FormulaC17H22FN3S
Molecular Weight319.45 g/mol
Exact Mass319.15
IUPAC Name1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCC(C)(C)c1ccccc1F
InChIInChI=1S/C17H22FN3S/c1-17(2,14-6-4-5-7-15(14)18)12-21-16(19-3)20-10-13-8-9-22-11-13/h4-9,11H,10,12H2,1-3H3,(H2,19,20,21)
InChIKeyHLBIMMLNCAXYIV-UHFFFAOYSA-N
XLogP3.53
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.53
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-tert-butyl-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 110966121
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941271
1-[2-(2-fluorophenyl)-2-methylpropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216031
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111846164
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-propan-2-ylguanidine
CID 111126131
2-methyl-1-prop-2-ynyl-3-(thiophen-3-ylmethyl)guanidine
CID 111849920
1-[(4-chlorophenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111130694
1-[(2-ethylphenyl)methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111635808
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111714163
2-methyl-1-(pyridin-2-ylmethyl)-3-(thiophen-3-ylmethyl)guanidine
CID 110967834
2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848165
2,2-dimethyl-N-[2-[[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111941165

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (CID 111940515) is 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is C/N=C(\NCc1ccsc1)NCC(C)(C)c1ccccc1F.
What is the InChIKey of 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is HLBIMMLNCAXYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3S/c1-17(2,14-6-4-5-7-15(14)18)12-21-16(19-3)20-10-13-8-9-22-11-13/h4-9,11H,10,12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 319.45 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)-2-methylpropyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111940515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).