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

C13H21F2N5S — CID 109484648

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCc2nccn2C(F)F)CCS1
InChIInChI=1S/C13H21F2N5S/c1-3-10-9-19(6-7-21-10)13(16-2)18-8-11-17-4-5-20(11)12(14)15/h4-5,10,12H,3,6-9H2,1-2H3,(H,16,18)
InChIKeySJTHLMNVJVEPIC-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.18
Rot. Bonds4

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

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide (PubChem CID 109484648) has the molecular formula C13H21F2N5S and a molecular weight of 317.41 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
PubChem CID109484648
Molecular FormulaC13H21F2N5S
Molecular Weight317.41 g/mol
Exact Mass317.15
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide
SMILESCCC1CN(/C(=N/C)NCc2nccn2C(F)F)CCS1
InChIInChI=1S/C13H21F2N5S/c1-3-10-9-19(6-7-21-10)13(16-2)18-8-11-17-4-5-20(11)12(14)15/h4-5,10,12H,3,6-9H2,1-2H3,(H,16,18)
InChIKeySJTHLMNVJVEPIC-UHFFFAOYSA-N
XLogP2.18
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.18
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]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide (CID 109484648) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide is CCC1CN(/C(=N/C)NCc2nccn2C(F)F)CCS1.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
The InChIKey is SJTHLMNVJVEPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N5S/c1-3-10-9-19(6-7-21-10)13(16-2)18-8-11-17-4-5-20(11)12(14)15/h4-5,10,12H,3,6-9H2,1-2H3,(H,16,18).
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide has a molecular weight of 317.41 g/mol, XLogP of 2.18, 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]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109484648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).