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

C14H23F2N5S — CID 109485820

IUPACN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N1CCSC(CC)C1
InChIInChI=1S/C14H23F2N5S/c1-3-11-10-20(7-8-22-11)14(17-4-2)19-9-12-18-5-6-21(12)13(15)16/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,17,19)
InChIKeyDXVMKPDWZFKONU-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.57
Rot. Bonds5

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

N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide (PubChem CID 109485820) 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,2-diethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
PubChem CID109485820
Molecular FormulaC14H23F2N5S
Molecular Weight331.44 g/mol
Exact Mass331.16
IUPAC NameN'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N1CCSC(CC)C1
InChIInChI=1S/C14H23F2N5S/c1-3-11-10-20(7-8-22-11)14(17-4-2)19-9-12-18-5-6-21(12)13(15)16/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,17,19)
InChIKeyDXVMKPDWZFKONU-UHFFFAOYSA-N
XLogP2.57
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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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Frequently Asked Questions

What is the IUPAC name of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The IUPAC name of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide (CID 109485820) is N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide is CCN/C(=N\Cc1nccn1C(F)F)N1CCSC(CC)C1.
What is the InChIKey of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide?
The InChIKey is DXVMKPDWZFKONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N5S/c1-3-11-10-20(7-8-22-11)14(17-4-2)19-9-12-18-5-6-21(12)13(15)16/h5-6,11,13H,3-4,7-10H2,1-2H3,(H,17,19).
What are the key properties of N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide?
N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N,2-diethylthiomorpholine-4-carboximidamide has a molecular weight of 331.44 g/mol, XLogP of 2.57, 5 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,2-diethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109485820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).