1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

C12H15F2N5S — CID 111939037

IUPAC1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1nccn1C(F)F
InChIInChI=1S/C12H15F2N5S/c1-15-12(17-6-9-2-5-20-8-9)18-7-10-16-3-4-19(10)11(13)14/h2-5,8,11H,6-7H2,1H3,(H2,15,17,18)
InChIKeyDTAWDSSYQVCJDR-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.20
Rot. Bonds5

About 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (PubChem CID 111939037) has the molecular formula C12H15F2N5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
PubChem CID111939037
Molecular FormulaC12H15F2N5S
Molecular Weight299.35 g/mol
Exact Mass299.10
IUPAC Name1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccsc1)NCc1nccn1C(F)F
InChIInChI=1S/C12H15F2N5S/c1-15-12(17-6-9-2-5-20-8-9)18-7-10-16-3-4-19(10)11(13)14/h2-5,8,11H,6-7H2,1H3,(H2,15,17,18)
InChIKeyDTAWDSSYQVCJDR-UHFFFAOYSA-N
XLogP2.20
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360209
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-(2,2-diphenylethyl)-2-methylguanidine
CID 111357170
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350505
1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111197037
1-(1,3-benzodioxol-5-ylmethyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111845834
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-nonylguanidine
CID 111386127
1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111892000
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171463
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673117
2-methyl-1-(pyridin-2-ylmethyl)-3-(thiophen-3-ylmethyl)guanidine
CID 110967834
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193680
1-[(2,4-dichlorophenyl)methyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111198129

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine (CID 111939037) is 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is C/N=C(\NCc1ccsc1)NCc1nccn1C(F)F.
What is the InChIKey of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
The InChIKey is DTAWDSSYQVCJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N5S/c1-15-12(17-6-9-2-5-20-8-9)18-7-10-16-3-4-19(10)11(13)14/h2-5,8,11H,6-7H2,1H3,(H2,15,17,18).
What are the key properties of 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine?
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine has a molecular weight of 299.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111939037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).