1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine

C17H21F3N4OS — CID 111522793

IUPAC1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4OS/c1-3-21-16(24-11-15-23-10-12(2)26-15)22-9-8-13-4-6-14(7-5-13)25-17(18,19)20/h4-7,10H,3,8-9,11H2,1-2H3,(H2,21,22,24)
InChIKeyLMMJAOMPOVSMBJ-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.65
Rot. Bonds7

About 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine

1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine (PubChem CID 111522793) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
PubChem CID111522793
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H21F3N4OS/c1-3-21-16(24-11-15-23-10-12(2)26-15)22-9-8-13-4-6-14(7-5-13)25-17(18,19)20/h4-7,10H,3,8-9,11H2,1-2H3,(H2,21,22,24)
InChIKeyLMMJAOMPOVSMBJ-UHFFFAOYSA-N
XLogP3.65
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[4-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111522224
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111523321
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111794513
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111512219
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111516956
1-ethyl-3-[4-(4-methylphenoxy)butyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111525314
1-[2-(4-chlorophenoxy)ethyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111517847
1-(3,3-dimethylbutyl)-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111523786
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111511763
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111987827
1,3-diethyl-2-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 110925746
1-ethyl-3-[2-(3-fluorophenoxy)ethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522782

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine (CID 111522793) is 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine is CCN/C(=N\Cc1ncc(C)s1)NCCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The InChIKey is LMMJAOMPOVSMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c1-3-21-16(24-11-15-23-10-12(2)26-15)22-9-8-13-4-6-14(7-5-13)25-17(18,19)20/h4-7,10H,3,8-9,11H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine has a molecular weight of 386.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine is sourced from PubChem (CID 111522793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).