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

C13H16F3IN4S2 — CID 111616739

IUPAC1-ethyl-2-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C13H15F3N4S2.HI/c1-2-17-12(18-5-9-3-4-21-7-9)19-6-11-20-10(8-22-11)13(14,15)16;/h3-4,7-8H,2,5-6H2,1H3,(H2,17,18,19);1H
InChIKeyALCNGWMQKQZMJV-UHFFFAOYSA-N
MW476.33 g/mol
LogP4.10
Rot. Bonds5

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

1-ethyl-2-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616739) has the molecular formula C13H16F3IN4S2 and a molecular weight of 476.33 g/mol. Its IUPAC name is 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111616739
Molecular FormulaC13H16F3IN4S2
Molecular Weight476.33 g/mol
Exact Mass475.98
IUPAC Name1-ethyl-2-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccsc1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C13H15F3N4S2.HI/c1-2-17-12(18-5-9-3-4-21-7-9)19-6-11-20-10(8-22-11)13(14,15)16;/h3-4,7-8H,2,5-6H2,1H3,(H2,17,18,19);1H
InChIKeyALCNGWMQKQZMJV-UHFFFAOYSA-N
XLogP4.10
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 54.10
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616739) is 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is ALCNGWMQKQZMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S2.HI/c1-2-17-12(18-5-9-3-4-21-7-9)19-6-11-20-10(8-22-11)13(14,15)16;/h3-4,7-8H,2,5-6H2,1H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-ethyl-2-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 476.33 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).