2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C13H18F2N6S — CID 111524340

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCc1ncc(C)s1
InChIInChI=1S/C13H18F2N6S/c1-3-16-13(20-8-11-18-6-9(2)22-11)19-7-10-17-4-5-21(10)12(14)15/h4-6,12H,3,7-8H2,1-2H3,(H2,16,19,20)
InChIKeyXTIZTXSETAEWBN-UHFFFAOYSA-N
MW328.39 g/mol
LogP2.30
Rot. Bonds6

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111524340) has the molecular formula C13H18F2N6S and a molecular weight of 328.39 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111524340
Molecular FormulaC13H18F2N6S
Molecular Weight328.39 g/mol
Exact Mass328.13
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCc1ncc(C)s1
InChIInChI=1S/C13H18F2N6S/c1-3-16-13(20-8-11-18-6-9(2)22-11)19-7-10-17-4-5-21(10)12(14)15/h4-6,12H,3,7-8H2,1-2H3,(H2,16,19,20)
InChIKeyXTIZTXSETAEWBN-UHFFFAOYSA-N
XLogP2.30
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111524340) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1nccn1C(F)F)NCc1ncc(C)s1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is XTIZTXSETAEWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N6S/c1-3-16-13(20-8-11-18-6-9(2)22-11)19-7-10-17-4-5-21(10)12(14)15/h4-6,12H,3,7-8H2,1-2H3,(H2,16,19,20).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 328.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111524340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).