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

C14H23F3N4OS — CID 111617770

IUPAC2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCCOCCC(C)C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H23F3N4OS/c1-10(2)4-6-22-7-5-19-13(18-3)20-8-12-21-11(9-23-12)14(15,16)17/h9-10H,4-8H2,1-3H3,(H2,18,19,20)
InChIKeyGZDVJIKZBWBEQO-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.89
Rot. Bonds8

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

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111617770) has the molecular formula C14H23F3N4OS and a molecular weight of 352.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111617770
Molecular FormulaC14H23F3N4OS
Molecular Weight352.43 g/mol
Exact Mass352.15
IUPAC Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCCOCCC(C)C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C14H23F3N4OS/c1-10(2)4-6-22-7-5-19-13(18-3)20-8-12-21-11(9-23-12)14(15,16)17/h9-10H,4-8H2,1-3H3,(H2,18,19,20)
InChIKeyGZDVJIKZBWBEQO-UHFFFAOYSA-N
XLogP2.89
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616225
1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615403
propan-2-yl 3-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propanoate
CID 111615884
1-(2-butoxyethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687516
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689553
1-(2-butoxyethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687515
2-methyl-1-(3-phenoxypropyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615968
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689548
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616292
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111617770) is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(\NCCOCCC(C)C)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is GZDVJIKZBWBEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4OS/c1-10(2)4-6-22-7-5-19-13(18-3)20-8-12-21-11(9-23-12)14(15,16)17/h9-10H,4-8H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 352.43 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111617770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).