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

C15H24F3IN4S — CID 109470977

IUPAC1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC1(CC)CCC1.I
InChIInChI=1S/C15H23F3N4S.HI/c1-3-14(6-5-7-14)10-21-13(19-4-2)20-8-12-22-11(9-23-12)15(16,17)18;/h9H,3-8,10H2,1-2H3,(H2,19,20,21);1H
InChIKeyGMXRIBCGNYUGAP-UHFFFAOYSA-N
MW476.35 g/mol
LogP4.42
Rot. Bonds6

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

1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 109470977) has the molecular formula C15H24F3IN4S and a molecular weight of 476.35 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID109470977
Molecular FormulaC15H24F3IN4S
Molecular Weight476.35 g/mol
Exact Mass476.07
IUPAC Name1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC1(CC)CCC1.I
InChIInChI=1S/C15H23F3N4S.HI/c1-3-14(6-5-7-14)10-21-13(19-4-2)20-8-12-22-11(9-23-12)15(16,17)18;/h9H,3-8,10H2,1-2H3,(H2,19,20,21);1H
InChIKeyGMXRIBCGNYUGAP-UHFFFAOYSA-N
XLogP4.42
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.35
LogP ≤ 54.42
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 109470977) is 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC1(CC)CCC1.I.
What is the InChIKey of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is GMXRIBCGNYUGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4S.HI/c1-3-14(6-5-7-14)10-21-13(19-4-2)20-8-12-22-11(9-23-12)15(16,17)18;/h9H,3-8,10H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 476.35 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109470977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).