1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine

C15H24F3N5S — CID 111689664

IUPAC1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CC1CCCN1C)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C15H24F3N5S/c1-3-19-14(21-9-11-5-4-8-23(11)2)20-7-6-13-22-12(10-24-13)15(16,17)18/h10-11H,3-9H2,1-2H3,(H2,19,20,21)
InChIKeySRCZNWWPGNLULN-UHFFFAOYSA-N
MW363.45 g/mol
LogP2.35
Rot. Bonds6

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

1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111689664) has the molecular formula C15H24F3N5S and a molecular weight of 363.45 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111689664
Molecular FormulaC15H24F3N5S
Molecular Weight363.45 g/mol
Exact Mass363.17
IUPAC Name1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESCCN/C(=N\CC1CCCN1C)NCCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C15H24F3N5S/c1-3-19-14(21-9-11-5-4-8-23(11)2)20-7-6-13-22-12(10-24-13)15(16,17)18/h10-11H,3-9H2,1-2H3,(H2,19,20,21)
InChIKeySRCZNWWPGNLULN-UHFFFAOYSA-N
XLogP2.35
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.35
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

1-ethyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688503
2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689742
1-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688484
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702
1-ethyl-2-[2-(4-methylpiperidin-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689747
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989348
1-ethyl-2-(2-methylpropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689949
1-ethyl-2-(3-methoxypropyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688468
2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111688145
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688431
1-ethyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688424

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111689664) is 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is CCN/C(=N\CC1CCCN1C)NCCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is SRCZNWWPGNLULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5S/c1-3-19-14(21-9-11-5-4-8-23(11)2)20-7-6-13-22-12(10-24-13)15(16,17)18/h10-11H,3-9H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 363.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylpyrrolidin-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111689664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).