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

C15H16F3IN4OS — CID 111815201

IUPAC1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nc(C(F)(F)F)cs1)NC1CCOc2ccccc21
InChIInChI=1S/C15H15F3N4OS.HI/c16-15(17,18)12-8-24-13(22-12)7-20-14(19)21-10-5-6-23-11-4-2-1-3-9(10)11;/h1-4,8,10H,5-7H2,(H3,19,20,21);1H
InChIKeyDUEGSXYKMDBQGV-UHFFFAOYSA-N
MW484.29 g/mol
LogP3.71
Rot. Bonds3

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

1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111815201) has the molecular formula C15H16F3IN4OS and a molecular weight of 484.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111815201
Molecular FormulaC15H16F3IN4OS
Molecular Weight484.29 g/mol
Exact Mass484.00
IUPAC Name1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1nc(C(F)(F)F)cs1)NC1CCOc2ccccc21
InChIInChI=1S/C15H15F3N4OS.HI/c16-15(17,18)12-8-24-13(22-12)7-20-14(19)21-10-5-6-23-11-4-2-1-3-9(10)11;/h1-4,8,10H,5-7H2,(H3,19,20,21);1H
InChIKeyDUEGSXYKMDBQGV-UHFFFAOYSA-N
XLogP3.71
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.29
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111815201) is 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is I.N/C(=N\Cc1nc(C(F)(F)F)cs1)NC1CCOc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is DUEGSXYKMDBQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N4OS.HI/c16-15(17,18)12-8-24-13(22-12)7-20-14(19)21-10-5-6-23-11-4-2-1-3-9(10)11;/h1-4,8,10H,5-7H2,(H3,19,20,21);1H.
What are the key properties of 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 484.29 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111815201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).