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

C12H16F2N6S — CID 111523437

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncc(C)s1)NCc1nccn1C(F)F
InChIInChI=1S/C12H16F2N6S/c1-8-5-17-10(21-8)7-19-12(15-2)18-6-9-16-3-4-20(9)11(13)14/h3-5,11H,6-7H2,1-2H3,(H2,15,18,19)
InChIKeyYLFHVHDSLMOTNR-UHFFFAOYSA-N
MW314.37 g/mol
LogP1.91
Rot. Bonds5

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

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111523437) has the molecular formula C12H16F2N6S and a molecular weight of 314.37 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111523437
Molecular FormulaC12H16F2N6S
Molecular Weight314.37 g/mol
Exact Mass314.11
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncc(C)s1)NCc1nccn1C(F)F
InChIInChI=1S/C12H16F2N6S/c1-8-5-17-10(21-8)7-19-12(15-2)18-6-9-16-3-4-20(9)11(13)14/h3-5,11H,6-7H2,1-2H3,(H2,15,18,19)
InChIKeyYLFHVHDSLMOTNR-UHFFFAOYSA-N
XLogP1.91
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 51.91
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 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111523437) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is C/N=C(\NCc1ncc(C)s1)NCc1nccn1C(F)F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is YLFHVHDSLMOTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N6S/c1-8-5-17-10(21-8)7-19-12(15-2)18-6-9-16-3-4-20(9)11(13)14/h3-5,11H,6-7H2,1-2H3,(H2,15,18,19).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 314.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111523437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).