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

C14H22F3IN4OS — CID 109384443

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)N(C)CC1CCOC1.I
InChIInChI=1S/C14H21F3N4OS.HI/c1-3-18-13(21(2)7-10-4-5-22-8-10)19-6-12-20-11(9-23-12)14(15,16)17;/h9-10H,3-8H2,1-2H3,(H,18,19);1H
InChIKeyXMBVCGRVNKFHMX-UHFFFAOYSA-N
MW478.32 g/mol
LogP3.21
Rot. Bonds5

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

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 109384443) has the molecular formula C14H22F3IN4OS and a molecular weight of 478.32 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID109384443
Molecular FormulaC14H22F3IN4OS
Molecular Weight478.32 g/mol
Exact Mass478.05
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)N(C)CC1CCOC1.I
InChIInChI=1S/C14H21F3N4OS.HI/c1-3-18-13(21(2)7-10-4-5-22-8-10)19-6-12-20-11(9-23-12)14(15,16)17;/h9-10H,3-8H2,1-2H3,(H,18,19);1H
InChIKeyXMBVCGRVNKFHMX-UHFFFAOYSA-N
XLogP3.21
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 109384443) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is XMBVCGRVNKFHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4OS.HI/c1-3-18-13(21(2)7-10-4-5-22-8-10)19-6-12-20-11(9-23-12)14(15,16)17;/h9-10H,3-8H2,1-2H3,(H,18,19);1H.
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 478.32 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109384443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).