3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C18H24F3IN4O2S — CID 109422989

IUPAC3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCC(F)(F)F)c(OC)c1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H23F3N4O2S.HI/c1-12-24-14(10-28-12)9-25(3)17(22-2)23-8-13-5-6-15(16(7-13)26-4)27-11-18(19,20)21;/h5-7,10H,8-9,11H2,1-4H3,(H,22,23);1H
InChIKeyKAPAPNTYEHSWHK-UHFFFAOYSA-N
MW544.38 g/mol
LogP4.23
Rot. Bonds7

About 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 109422989) has the molecular formula C18H24F3IN4O2S and a molecular weight of 544.38 g/mol. Its IUPAC name is 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID109422989
Molecular FormulaC18H24F3IN4O2S
Molecular Weight544.38 g/mol
Exact Mass544.06
IUPAC Name3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(OCC(F)(F)F)c(OC)c1)N(C)Cc1csc(C)n1.I
InChIInChI=1S/C18H23F3N4O2S.HI/c1-12-24-14(10-28-12)9-25(3)17(22-2)23-8-13-5-6-15(16(7-13)26-4)27-11-18(19,20)21;/h5-7,10H,8-9,11H2,1-4H3,(H,22,23);1H
InChIKeyKAPAPNTYEHSWHK-UHFFFAOYSA-N
XLogP4.23
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.38
LogP ≤ 54.23
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 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 109422989) is 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(OCC(F)(F)F)c(OC)c1)N(C)Cc1csc(C)n1.I.
What is the InChIKey of 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is KAPAPNTYEHSWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2S.HI/c1-12-24-14(10-28-12)9-25(3)17(22-2)23-8-13-5-6-15(16(7-13)26-4)27-11-18(19,20)21;/h5-7,10H,8-9,11H2,1-4H3,(H,22,23);1H.
What are the key properties of 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 544.38 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109422989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).