1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C14H15F3N4S — CID 111815272

IUPAC1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/Cc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C14H15F3N4S/c1-8-3-9(2)5-10(4-8)20-13(18)19-6-12-21-11(7-22-12)14(15,16)17/h3-5,7H,6H2,1-2H3,(H3,18,19,20)
InChIKeyHTXQSLZJCTUGNE-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.71
Rot. Bonds3

About 1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111815272) has the molecular formula C14H15F3N4S and a molecular weight of 328.36 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111815272
Molecular FormulaC14H15F3N4S
Molecular Weight328.36 g/mol
Exact Mass328.10
IUPAC Name1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCc1cc(C)cc(N/C(N)=N/Cc2nc(C(F)(F)F)cs2)c1
InChIInChI=1S/C14H15F3N4S/c1-8-3-9(2)5-10(4-8)20-13(18)19-6-12-21-11(7-22-12)14(15,16)17/h3-5,7H,6H2,1-2H3,(H3,18,19,20)
InChIKeyHTXQSLZJCTUGNE-UHFFFAOYSA-N
XLogP3.71
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815205
1-(2,5-dimethoxyphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815265
1-octyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815251
1-phenyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111478539
1-(3,4-dimethylphenyl)-2-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119117852
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111820916
1-(3,5-dimethylphenyl)-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 110032554
2-propyl-1-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111820928
1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111042013
1-(3,5-dimethylphenyl)-2-[2-(4-ethyl-5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111090472
1-pyridin-2-yl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 119148362
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111815201

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111815272) is 1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is Cc1cc(C)cc(N/C(N)=N/Cc2nc(C(F)(F)F)cs2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is HTXQSLZJCTUGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4S/c1-8-3-9(2)5-10(4-8)20-13(18)19-6-12-21-11(7-22-12)14(15,16)17/h3-5,7H,6H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 328.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111815272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).