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

C12H14F3IN4S2 — CID 111617485

IUPAC2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C12H13F3N4S2.HI/c1-16-11(17-4-8-2-3-20-6-8)18-5-10-19-9(7-21-10)12(13,14)15;/h2-3,6-7H,4-5H2,1H3,(H2,16,17,18);1H
InChIKeyDAOSCMLQHCCONJ-UHFFFAOYSA-N
MW462.30 g/mol
LogP3.71
Rot. Bonds4

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

2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111617485) has the molecular formula C12H14F3IN4S2 and a molecular weight of 462.30 g/mol. Its IUPAC name is 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111617485
Molecular FormulaC12H14F3IN4S2
Molecular Weight462.30 g/mol
Exact Mass461.97
IUPAC Name2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccsc1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C12H13F3N4S2.HI/c1-16-11(17-4-8-2-3-20-6-8)18-5-10-19-9(7-21-10)12(13,14)15;/h2-3,6-7H,4-5H2,1H3,(H2,16,17,18);1H
InChIKeyDAOSCMLQHCCONJ-UHFFFAOYSA-N
XLogP3.71
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 53.71
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111617485) is 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccsc1)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is DAOSCMLQHCCONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S2.HI/c1-16-11(17-4-8-2-3-20-6-8)18-5-10-19-9(7-21-10)12(13,14)15;/h2-3,6-7H,4-5H2,1H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 462.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(thiophen-3-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111617485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).