1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide

C13H22F3IN4S — CID 109423855

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCC(F)(F)F)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C13H21F3N4S.HI/c1-10-19-11(9-21-10)8-20(3)12(17-2)18-7-5-4-6-13(14,15)16;/h9H,4-8H2,1-3H3,(H,17,18);1H
InChIKeyDMZMCVCIGQGWDH-UHFFFAOYSA-N
MW450.31 g/mol
LogP3.81
Rot. Bonds6

About 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide (PubChem CID 109423855) has the molecular formula C13H22F3IN4S and a molecular weight of 450.31 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
PubChem CID109423855
Molecular FormulaC13H22F3IN4S
Molecular Weight450.31 g/mol
Exact Mass450.06
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCC(F)(F)F)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C13H21F3N4S.HI/c1-10-19-11(9-21-10)8-20(3)12(17-2)18-7-5-4-6-13(14,15)16;/h9H,4-8H2,1-3H3,(H,17,18);1H
InChIKeyDMZMCVCIGQGWDH-UHFFFAOYSA-N
XLogP3.81
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109421042
1,2-dimethyl-3-(5-methylhexyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420791
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
3-[4-(diethylamino)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422331
3-(5-methoxypentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424610
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424489
3-[3-(methanesulfonamido)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425091
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 109421587
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109420958
1,2-dimethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425049
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420853
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 109421671

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide (CID 109423855) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide is C/N=C(\NCCCCC(F)(F)F)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The InChIKey is DMZMCVCIGQGWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4S.HI/c1-10-19-11(9-21-10)8-20(3)12(17-2)18-7-5-4-6-13(14,15)16;/h9H,4-8H2,1-3H3,(H,17,18);1H.
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide has a molecular weight of 450.31 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide is sourced from PubChem (CID 109423855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).