2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

C15H21F2N5OS — CID 111653878

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(C)(O)c1ccsc1
InChIInChI=1S/C15H21F2N5OS/c1-3-18-14(20-8-12-19-5-6-22(12)13(16)17)21-10-15(2,23)11-4-7-24-9-11/h4-7,9,13,23H,3,8,10H2,1-2H3,(H2,18,20,21)
InChIKeyQVKYQRMFPPDTLN-UHFFFAOYSA-N
MW357.43 g/mol
LogP2.30
Rot. Bonds7

About 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (PubChem CID 111653878) has the molecular formula C15H21F2N5OS and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
PubChem CID111653878
Molecular FormulaC15H21F2N5OS
Molecular Weight357.43 g/mol
Exact Mass357.14
IUPAC Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(C)(O)c1ccsc1
InChIInChI=1S/C15H21F2N5OS/c1-3-18-14(20-8-12-19-5-6-22(12)13(16)17)21-10-15(2,23)11-4-7-24-9-11/h4-7,9,13,23H,3,8,10H2,1-2H3,(H2,18,20,21)
InChIKeyQVKYQRMFPPDTLN-UHFFFAOYSA-N
XLogP2.30
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine (CID 111653878) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is CCN/C(=N\Cc1nccn1C(F)F)NCC(C)(O)c1ccsc1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
The InChIKey is QVKYQRMFPPDTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N5OS/c1-3-18-14(20-8-12-19-5-6-22(12)13(16)17)21-10-15(2,23)11-4-7-24-9-11/h4-7,9,13,23H,3,8,10H2,1-2H3,(H2,18,20,21).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine has a molecular weight of 357.43 g/mol, XLogP of 2.30, 7 rotatable bonds, 3 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-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111653878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).