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

C15H24F3N5OS — CID 111616637

IUPAC1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCN1CCOCC1
InChIInChI=1S/C15H24F3N5OS/c1-2-19-14(20-4-3-5-23-6-8-24-9-7-23)21-10-13-22-12(11-25-13)15(16,17)18/h11H,2-10H2,1H3,(H2,19,20,21)
InChIKeyPJCQUSMQAKLVHG-UHFFFAOYSA-N
MW379.45 g/mol
LogP1.94
Rot. Bonds7

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

1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111616637) has the molecular formula C15H24F3N5OS and a molecular weight of 379.45 g/mol. Its IUPAC name is 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111616637
Molecular FormulaC15H24F3N5OS
Molecular Weight379.45 g/mol
Exact Mass379.17
IUPAC Name1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCN1CCOCC1
InChIInChI=1S/C15H24F3N5OS/c1-2-19-14(20-4-3-5-23-6-8-24-9-7-23)21-10-13-22-12(11-25-13)15(16,17)18/h11H,2-10H2,1H3,(H2,19,20,21)
InChIKeyPJCQUSMQAKLVHG-UHFFFAOYSA-N
XLogP1.94
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111616637) is 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCN1CCOCC1.
What is the InChIKey of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is PJCQUSMQAKLVHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3N5OS/c1-2-19-14(20-4-3-5-23-6-8-24-9-7-23)21-10-13-22-12(11-25-13)15(16,17)18/h11H,2-10H2,1H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 379.45 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111616637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).