N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

C18H24FN5S — CID 109488895

IUPACN-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C18H24FN5S/c1-18(2)12-23(8-9-25-18)17(20-3)22-11-14-4-5-16(15(19)10-14)24-7-6-21-13-24/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,20,22)
InChIKeyHCLRHHKZXDPOGN-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.91
Rot. Bonds3

About N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (PubChem CID 109488895) has the molecular formula C18H24FN5S and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
PubChem CID109488895
Molecular FormulaC18H24FN5S
Molecular Weight361.49 g/mol
Exact Mass361.17
IUPAC NameN-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)N1CCSC(C)(C)C1
InChIInChI=1S/C18H24FN5S/c1-18(2)12-23(8-9-25-18)17(20-3)22-11-14-4-5-16(15(19)10-14)24-7-6-21-13-24/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,20,22)
InChIKeyHCLRHHKZXDPOGN-UHFFFAOYSA-N
XLogP2.91
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.91
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-[[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109489538
N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488819
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133247
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133246
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N',2,2-trimethyl-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]thiomorpholine-4-carboximidamide
CID 109488881
N-[2-(4-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487457
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526371
N',2,2-trimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489059
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416442
N',2,2-trimethyl-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109488271

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (CID 109488895) is N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is C/N=C(/NCc1ccc(-n2ccnc2)c(F)c1)N1CCSC(C)(C)C1.
What is the InChIKey of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The InChIKey is HCLRHHKZXDPOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5S/c1-18(2)12-23(8-9-25-18)17(20-3)22-11-14-4-5-16(15(19)10-14)24-7-6-21-13-24/h4-7,10,13H,8-9,11-12H2,1-3H3,(H,20,22).
What are the key properties of N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide has a molecular weight of 361.49 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).