3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C14H23F3N4OS — CID 109422642

IUPAC3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)N(C)Cc1csc(C)n1
InChIInChI=1S/C14H23F3N4OS/c1-4-18-13(19-6-5-7-22-10-14(15,16)17)21(3)8-12-9-23-11(2)20-12/h9H,4-8,10H2,1-3H3,(H,18,19)
InChIKeyYPJCNRSMWICYSD-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.82
Rot. Bonds8

About 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 109422642) has the molecular formula C14H23F3N4OS and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID109422642
Molecular FormulaC14H23F3N4OS
Molecular Weight352.43 g/mol
Exact Mass352.15
IUPAC Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)N(C)Cc1csc(C)n1
InChIInChI=1S/C14H23F3N4OS/c1-4-18-13(19-6-5-7-22-10-14(15,16)17)21(3)8-12-9-23-11(2)20-12/h9H,4-8,10H2,1-3H3,(H,18,19)
InChIKeyYPJCNRSMWICYSD-UHFFFAOYSA-N
XLogP2.82
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 109422642) is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CCCOCC(F)(F)F)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is YPJCNRSMWICYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4OS/c1-4-18-13(19-6-5-7-22-10-14(15,16)17)21(3)8-12-9-23-11(2)20-12/h9H,4-8,10H2,1-3H3,(H,18,19).
What are the key properties of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine has a molecular weight of 352.43 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 109422642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).