N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

C18H29FN4S — CID 109488644

IUPACN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCC(c1cccc(F)c1)N(C)C)N1CCSC(C)(C)C1
InChIInChI=1S/C18H29FN4S/c1-18(2)13-23(9-10-24-18)17(20-3)21-12-16(22(4)5)14-7-6-8-15(19)11-14/h6-8,11,16H,9-10,12-13H2,1-5H3,(H,20,21)
InChIKeyPIBCSIYMGRPOBS-UHFFFAOYSA-N
MW352.52 g/mol
LogP2.83
Rot. Bonds4

About N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide

N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (PubChem CID 109488644) has the molecular formula C18H29FN4S and a molecular weight of 352.52 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
PubChem CID109488644
Molecular FormulaC18H29FN4S
Molecular Weight352.52 g/mol
Exact Mass352.21
IUPAC NameN-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
SMILESC/N=C(\NCC(c1cccc(F)c1)N(C)C)N1CCSC(C)(C)C1
InChIInChI=1S/C18H29FN4S/c1-18(2)13-23(9-10-24-18)17(20-3)21-12-16(22(4)5)14-7-6-8-15(19)11-14/h6-8,11,16H,9-10,12-13H2,1-5H3,(H,20,21)
InChIKeyPIBCSIYMGRPOBS-UHFFFAOYSA-N
XLogP2.83
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(dimethylamino)-2-(3-fluorophenyl)ethyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269132
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726254
N-[2-(4-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109487457
N-[2-(dimethylamino)-2-phenylethyl]-N'-methyl-2-azaspiro[4.4]nonane-2-carboximidamide;hydroiodide
CID 111733246
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
3-[2-[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109489133
N-[2-(diethylamino)propyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489849
N-[(3-fluoro-4-hydroxyphenyl)methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109488819
3-[[[C-(2,2-dimethylthiomorpholin-4-yl)-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 109487783
N',2,2-trimethyl-N-[(4-methylphenyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109489910
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109409232
N-[7-(dimethylamino)heptyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide
CID 109489551

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The IUPAC name of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide (CID 109488644) is N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is C/N=C(\NCC(c1cccc(F)c1)N(C)C)N1CCSC(C)(C)C1.
What is the InChIKey of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
The InChIKey is PIBCSIYMGRPOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4S/c1-18(2)13-23(9-10-24-18)17(20-3)21-12-16(22(4)5)14-7-6-8-15(19)11-14/h6-8,11,16H,9-10,12-13H2,1-5H3,(H,20,21).
What are the key properties of N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide?
N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide has a molecular weight of 352.52 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).