2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C16H18F3N3OS — CID 111941097

IUPAC2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccccc1OCC(F)(F)F
InChIInChI=1S/C16H18F3N3OS/c1-20-15(21-8-12-6-7-24-10-12)22-9-13-4-2-3-5-14(13)23-11-16(17,18)19/h2-7,10H,8-9,11H2,1H3,(H2,20,21,22)
InChIKeyXHSRYUAVOYJCFP-UHFFFAOYSA-N
MW357.40 g/mol
LogP3.55
Rot. Bonds6

About 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111941097) has the molecular formula C16H18F3N3OS and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111941097
Molecular FormulaC16H18F3N3OS
Molecular Weight357.40 g/mol
Exact Mass357.11
IUPAC Name2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1ccccc1OCC(F)(F)F
InChIInChI=1S/C16H18F3N3OS/c1-20-15(21-8-12-6-7-24-10-12)22-9-13-4-2-3-5-14(13)23-11-16(17,18)19/h2-7,10H,8-9,11H2,1H3,(H2,20,21,22)
InChIKeyXHSRYUAVOYJCFP-UHFFFAOYSA-N
XLogP3.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111941097) is 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is C/N=C(\NCc1ccsc1)NCc1ccccc1OCC(F)(F)F.
What is the InChIKey of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is XHSRYUAVOYJCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3OS/c1-20-15(21-8-12-6-7-24-10-12)22-9-13-4-2-3-5-14(13)23-11-16(17,18)19/h2-7,10H,8-9,11H2,1H3,(H2,20,21,22).
What are the key properties of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 357.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(thiophen-3-ylmethyl)-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111941097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).