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

C14H20F3IN6S — CID 109420715

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cn(C)nc1C(F)(F)F)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C14H19F3N6S.HI/c1-9-20-11(8-24-9)7-22(3)13(18-2)19-5-10-6-23(4)21-12(10)14(15,16)17;/h6,8H,5,7H2,1-4H3,(H,18,19);1H
InChIKeyXIULHVLSBFFWEB-UHFFFAOYSA-N
MW488.32 g/mol
LogP3.03
Rot. Bonds4

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

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide (PubChem CID 109420715) has the molecular formula C14H20F3IN6S and a molecular weight of 488.32 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide
PubChem CID109420715
Molecular FormulaC14H20F3IN6S
Molecular Weight488.32 g/mol
Exact Mass488.05
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cn(C)nc1C(F)(F)F)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C14H19F3N6S.HI/c1-9-20-11(8-24-9)7-22(3)13(18-2)19-5-10-6-23(4)21-12(10)14(15,16)17;/h6,8H,5,7H2,1-4H3,(H,18,19);1H
InChIKeyXIULHVLSBFFWEB-UHFFFAOYSA-N
XLogP3.03
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.32
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide (CID 109420715) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cn(C)nc1C(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-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is XIULHVLSBFFWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6S.HI/c1-9-20-11(8-24-9)7-22(3)13(18-2)19-5-10-6-23(4)21-12(10)14(15,16)17;/h6,8H,5,7H2,1-4H3,(H,18,19);1H.
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 488.32 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109420715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).