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

C11H17F3N4S — CID 111615403

IUPAC1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCCCN/C(=N\C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C11H17F3N4S/c1-3-4-5-16-10(15-2)17-6-9-18-8(7-19-9)11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,16,17)
InChIKeyVABUGNMHJJFMCB-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.63
Rot. Bonds5

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

1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111615403) has the molecular formula C11H17F3N4S and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111615403
Molecular FormulaC11H17F3N4S
Molecular Weight294.35 g/mol
Exact Mass294.11
IUPAC Name1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCCCN/C(=N\C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C11H17F3N4S/c1-3-4-5-16-10(15-2)17-6-9-18-8(7-19-9)11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,16,17)
InChIKeyVABUGNMHJJFMCB-UHFFFAOYSA-N
XLogP2.63
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.63
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616259
methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111618015
2-methyl-1-(3-phenoxypropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615968
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616292
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616962
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616862
2-methyl-1-(2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616614
1-[2-(3,5-dichlorophenyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615740
2-methyl-1-(2-pyrazol-1-ylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617127
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111985832
1-(2-butoxyethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687516
1-(2-butoxyethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687515

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111615403) is 1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCCCN/C(=N\C)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is VABUGNMHJJFMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4S/c1-3-4-5-16-10(15-2)17-6-9-18-8(7-19-9)11(12,13)14/h7H,3-6H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 294.35 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111615403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).