2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine

C18H24F2N4S — CID 111903279

IUPAC2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCCCc1nc(C)cs1
InChIInChI=1S/C18H24F2N4S/c1-3-21-18(23-11-14-10-15(19)7-8-16(14)20)22-9-5-4-6-17-24-13(2)12-25-17/h7-8,10,12H,3-6,9,11H2,1-2H3,(H2,21,22,23)
InChIKeyDJBSBJFJOXTQFB-UHFFFAOYSA-N
MW366.48 g/mol
LogP3.81
Rot. Bonds8

About 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (PubChem CID 111903279) has the molecular formula C18H24F2N4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
PubChem CID111903279
Molecular FormulaC18H24F2N4S
Molecular Weight366.48 g/mol
Exact Mass366.17
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCCCc1nc(C)cs1
InChIInChI=1S/C18H24F2N4S/c1-3-21-18(23-11-14-10-15(19)7-8-16(14)20)22-9-5-4-6-17-24-13(2)12-25-17/h7-8,10,12H,3-6,9,11H2,1-2H3,(H2,21,22,23)
InChIKeyDJBSBJFJOXTQFB-UHFFFAOYSA-N
XLogP3.81
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 53.81
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

1-ethyl-2-[(2-methylphenyl)methyl]-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111360768
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111879916
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111218168
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111362944
1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616191
1-[4-(diethylamino)butyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111903078
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111903056
1-ethyl-2-[(3-methylphenyl)methyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111899714
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111903291
1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111161457
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine (CID 111903279) is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is CCN/C(=N\Cc1cc(F)ccc1F)NCCCCc1nc(C)cs1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
The InChIKey is DJBSBJFJOXTQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N4S/c1-3-21-18(23-11-14-10-15(19)7-8-16(14)20)22-9-5-4-6-17-24-13(2)12-25-17/h7-8,10,12H,3-6,9,11H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine?
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine has a molecular weight of 366.48 g/mol, XLogP of 3.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111903279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).