2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C11H14F3IN6S — CID 111615648

IUPAC2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccn[nH]1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C11H13F3N6S.HI/c1-15-10(16-4-7-2-3-18-20-7)17-5-9-19-8(6-21-9)11(12,13)14;/h2-3,6H,4-5H2,1H3,(H,18,20)(H2,15,16,17);1H
InChIKeyLIMUOBKHTMLUBY-UHFFFAOYSA-N
MW446.24 g/mol
LogP2.37
Rot. Bonds4

About 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111615648) has the molecular formula C11H14F3IN6S and a molecular weight of 446.24 g/mol. Its IUPAC name is 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111615648
Molecular FormulaC11H14F3IN6S
Molecular Weight446.24 g/mol
Exact Mass446.00
IUPAC Name2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccn[nH]1)NCc1nc(C(F)(F)F)cs1.I
InChIInChI=1S/C11H13F3N6S.HI/c1-15-10(16-4-7-2-3-18-20-7)17-5-9-19-8(6-21-9)11(12,13)14;/h2-3,6H,4-5H2,1H3,(H,18,20)(H2,15,16,17);1H
InChIKeyLIMUOBKHTMLUBY-UHFFFAOYSA-N
XLogP2.37
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.24
LogP ≤ 52.37
H-Bond Donors ≤ 53
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 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111615648) is 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccn[nH]1)NCc1nc(C(F)(F)F)cs1.I.
What is the InChIKey of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is LIMUOBKHTMLUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6S.HI/c1-15-10(16-4-7-2-3-18-20-7)17-5-9-19-8(6-21-9)11(12,13)14;/h2-3,6H,4-5H2,1H3,(H,18,20)(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 446.24 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1H-pyrazol-5-ylmethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111615648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).