N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide

C14H23F2N5S — CID 109488584

IUPACN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N1CCSC(C)(C)C1
InChIInChI=1S/C14H23F2N5S/c1-4-17-13(20-7-8-22-14(2,3)10-20)19-9-11-18-5-6-21(11)12(15)16/h5-6,12H,4,7-10H2,1-3H3,(H,17,19)
InChIKeyCMFZCTNJZCPESY-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.57
Rot. Bonds4

About N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide

N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide (PubChem CID 109488584) has the molecular formula C14H23F2N5S and a molecular weight of 331.44 g/mol. Its IUPAC name is N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
PubChem CID109488584
Molecular FormulaC14H23F2N5S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC NameN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N1CCSC(C)(C)C1
InChIInChI=1S/C14H23F2N5S/c1-4-17-13(20-7-8-22-14(2,3)10-20)19-9-11-18-5-6-21(11)12(15)16/h5-6,12H,4,7-10H2,1-3H3,(H,17,19)
InChIKeyCMFZCTNJZCPESY-UHFFFAOYSA-N
XLogP2.57
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2-azaspiro[4.5]decane-2-carboximidamide;hydroiodide
CID 111744883
N'-[(1-benzylimidazol-2-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109488821
methyl 1-[N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111253029
N'-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489258
N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109489427
N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2,2-dimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489426
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269059
N-ethyl-N'-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]-2,2-dimethylthiomorpholine-4-carboximidamide
CID 109490077
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-4-(3-methoxyphenyl)piperazine-1-carboximidamide
CID 111290425
3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111724573
N-ethyl-2,2-dimethyl-N'-propylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489294
N-ethyl-2,2-dimethyl-N'-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489884

Frequently Asked Questions

What is the IUPAC name of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide (CID 109488584) is N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide is CCN/C(=N\Cc1nccn1C(F)F)N1CCSC(C)(C)C1.
What is the InChIKey of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
The InChIKey is CMFZCTNJZCPESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N5S/c1-4-17-13(20-7-8-22-14(2,3)10-20)19-9-11-18-5-6-21(11)12(15)16/h5-6,12H,4,7-10H2,1-3H3,(H,17,19).
What are the key properties of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide?
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide has a molecular weight of 331.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethyl-2,2-dimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).