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

C15H21F2N5OS — CID 109419710

IUPAC2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(C)(O)c1cccs1
InChIInChI=1S/C15H21F2N5OS/c1-3-18-14(20-9-12-19-6-7-22(12)13(16)17)21-10-15(2,23)11-5-4-8-24-11/h4-8,13,23H,3,9-10H2,1-2H3,(H2,18,20,21)
InChIKeyQODULMGYWVKNPP-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-2-ylpropyl)guanidine

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (PubChem CID 109419710) 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-2-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
PubChem CID109419710
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-2-ylpropyl)guanidine
SMILESCCN/C(=N\Cc1nccn1C(F)F)NCC(C)(O)c1cccs1
InChIInChI=1S/C15H21F2N5OS/c1-3-18-14(20-9-12-19-6-7-22(12)13(16)17)21-10-15(2,23)11-5-4-8-24-11/h4-8,13,23H,3,9-10H2,1-2H3,(H2,18,20,21)
InChIKeyQODULMGYWVKNPP-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'}

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Related Compounds

(1-methyl-1H-imidazol-2-yl)(2-thienyl)methanol
CID 4424199
3-[(1-Methylimidazol-2-yl)methylamino]-1-thiophen-2-ylbutan-1-ol
CID 75436142
4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 45804398
1-[(3-Methylthiophen-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 55746570
1-Ethyl-1-(thiophen-2-ylmethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 60472661
1-[2-[1-(Difluoromethyl)imidazol-2-yl]ethyl]-3-(2-hydroxy-2-thiophen-3-ylpropyl)urea
CID 72002904
1,1,1-Trifluoro-2-(1-methylimidazol-2-yl)-4-(thiophen-2-ylmethylamino)butan-2-ol
CID 72024217
1-Methyl-3-(2-thiophen-2-ylethyl)-1-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea
CID 72145194
1-(2-Hydroxy-2-thiophen-3-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]urea
CID 75372935
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78998229
1-Methyl-1-(1-thiophen-2-ylethyl)-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 87003778
(3S)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 94018130

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The IUPAC name of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine (CID 109419710) is 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine.
What is the SMILES notation for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The canonical SMILES for 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine is CCN/C(=N\Cc1nccn1C(F)F)NCC(C)(O)c1cccs1.
What is the InChIKey of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
The InChIKey is QODULMGYWVKNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N5OS/c1-3-18-14(20-9-12-19-6-7-22(12)13(16)17)21-10-15(2,23)11-5-4-8-24-11/h4-8,13,23H,3,9-10H2,1-2H3,(H2,18,20,21).
What are the key properties of 2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine?
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-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-2-ylpropyl)guanidine is sourced from PubChem (CID 109419710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).