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

C14H22F3IN4S — CID 109469206

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2nc(C(F)(F)F)cs2)CCC1.I
InChIInChI=1S/C14H21F3N4S.HI/c1-3-13(5-4-6-13)9-20-12(18-2)19-7-11-21-10(8-22-11)14(15,16)17;/h8H,3-7,9H2,1-2H3,(H2,18,19,20);1H
InChIKeyYFPZCWNSDOUSTQ-UHFFFAOYSA-N
MW462.32 g/mol
LogP4.03
Rot. Bonds5

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

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 109469206) has the molecular formula C14H22F3IN4S and a molecular weight of 462.32 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID109469206
Molecular FormulaC14H22F3IN4S
Molecular Weight462.32 g/mol
Exact Mass462.06
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCC1(CN/C(=N\C)NCc2nc(C(F)(F)F)cs2)CCC1.I
InChIInChI=1S/C14H21F3N4S.HI/c1-3-13(5-4-6-13)9-20-12(18-2)19-7-11-21-10(8-22-11)14(15,16)17;/h8H,3-7,9H2,1-2H3,(H2,18,19,20);1H
InChIKeyYFPZCWNSDOUSTQ-UHFFFAOYSA-N
XLogP4.03
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.03
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-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 109469206) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCC1(CN/C(=N\C)NCc2nc(C(F)(F)F)cs2)CCC1.I.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is YFPZCWNSDOUSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4S.HI/c1-3-13(5-4-6-13)9-20-12(18-2)19-7-11-21-10(8-22-11)14(15,16)17;/h8H,3-7,9H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 462.32 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109469206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).