2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine

C13H21F3N4S — CID 111259199

IUPAC2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCc1cccs1
InChIInChI=1S/C13H21F3N4S/c1-17-12(19-9-11-5-3-8-21-11)18-6-4-7-20(2)10-13(14,15)16/h3,5,8H,4,6-7,9-10H2,1-2H3,(H2,17,18,19)
InChIKeyHKAMNPCSNHNIMJ-UHFFFAOYSA-N
MW322.40 g/mol
LogP2.30
Rot. Bonds7

About 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine

2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111259199) has the molecular formula C13H21F3N4S and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111259199
Molecular FormulaC13H21F3N4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCc1cccs1
InChIInChI=1S/C13H21F3N4S/c1-17-12(19-9-11-5-3-8-21-11)18-6-4-7-20(2)10-13(14,15)16/h3,5,8H,4,6-7,9-10H2,1-2H3,(H2,17,18,19)
InChIKeyHKAMNPCSNHNIMJ-UHFFFAOYSA-N
XLogP2.30
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
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

2-methyl-1-(2-methyl-3-thiophen-2-ylpropyl)-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111673537
1-[2-[butyl(methyl)amino]ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111783491
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110970093
1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258984
1-[(3-fluorophenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111877925
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111217213
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259559
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111938313
2-methyl-1-[2-(N-methylanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259271
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-pentylguanidine
CID 111128687
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 111594005
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111866419

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111259199) is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine is C/N=C(\NCCCN(C)CC(F)(F)F)NCc1cccs1.
What is the InChIKey of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is HKAMNPCSNHNIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4S/c1-17-12(19-9-11-5-3-8-21-11)18-6-4-7-20(2)10-13(14,15)16/h3,5,8H,4,6-7,9-10H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine?
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 322.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111259199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).