N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

C17H25F2N3O2S — CID 109489541

IUPACN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C17H25F2N3O2S/c1-17(2)11-22(7-8-25-17)16(20-3)21-10-12-5-6-13(23-4)14(9-12)24-15(18)19/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,20,21)
InChIKeyGJNJBXLZPWQYHM-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.20
Rot. Bonds5

About N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (PubChem CID 109489541) has the molecular formula C17H25F2N3O2S and a molecular weight of 373.47 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
PubChem CID109489541
Molecular FormulaC17H25F2N3O2S
Molecular Weight373.47 g/mol
Exact Mass373.16
IUPAC NameN-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C17H25F2N3O2S/c1-17(2)11-22(7-8-25-17)16(20-3)21-10-12-5-6-13(23-4)14(9-12)24-15(18)19/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,20,21)
InChIKeyGJNJBXLZPWQYHM-UHFFFAOYSA-N
XLogP3.20
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.20
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',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109487913
N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488819
N-[(3,4-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739717
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290398
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 109488564
3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 109487783
N',2,2-trimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489059
N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109488271
N-[(4-cyanophenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488904
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301127

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (CID 109489541) is N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is C/N=C(/NCc1ccc(OC)c(OC(F)F)c1)N1CCSC(C)(C)C1.
What is the InChIKey of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The InChIKey is GJNJBXLZPWQYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F2N3O2S/c1-17(2)11-22(7-8-25-17)16(20-3)21-10-12-5-6-13(23-4)14(9-12)24-15(18)19/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,20,21).
What are the key properties of N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide has a molecular weight of 373.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109489541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).