N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide

C16H23F3N4OS — CID 109488885

IUPACN',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide
SMILESC/N=C(\NCc1cccnc1OCC(F)(F)F)N1CCSC(C)(C)C1
InChIInChI=1S/C16H23F3N4OS/c1-15(2)10-23(7-8-25-15)14(20-3)22-9-12-5-4-6-21-13(12)24-11-16(17,18)19/h4-6H,7-11H2,1-3H3,(H,20,22)
InChIKeyZQUKKYKDURJUPZ-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.93
Rot. Bonds4

About N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide

N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide (PubChem CID 109488885) has the molecular formula C16H23F3N4OS and a molecular weight of 376.45 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide
PubChem CID109488885
Molecular FormulaC16H23F3N4OS
Molecular Weight376.45 g/mol
Exact Mass376.15
IUPAC NameN',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide
SMILESC/N=C(\NCc1cccnc1OCC(F)(F)F)N1CCSC(C)(C)C1
InChIInChI=1S/C16H23F3N4OS/c1-15(2)10-23(7-8-25-15)14(20-3)22-9-12-5-4-6-21-13(12)24-11-16(17,18)19/h4-6H,7-11H2,1-3H3,(H,20,22)
InChIKeyZQUKKYKDURJUPZ-UHFFFAOYSA-N
XLogP2.93
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.93
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-methylpiperazin-1-yl)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide
CID 109488207
ethyl 4-[N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163542
4-ethoxy-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111959802
N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-2,3-dihydroindole-1-carboximidamide
CID 110983370
N'-methyl-4-phenoxy-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 109427182
4-(3-methoxyphenyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111291140
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111746537
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739149
N'-methyl-2-(2-methylphenyl)-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]morpholine-4-carboximidamide
CID 109480828
N',2,2-trimethyl-N-[(2,4,5-trimethoxyphenyl)methyl]thiomorpholine-4-carboximidamide
CID 109487913
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
N',2,2-trimethyl-N-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
CID 109489017

Frequently Asked Questions

What is the IUPAC name of N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide (CID 109488885) is N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide is C/N=C(\NCc1cccnc1OCC(F)(F)F)N1CCSC(C)(C)C1.
What is the InChIKey of N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide?
The InChIKey is ZQUKKYKDURJUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N4OS/c1-15(2)10-23(7-8-25-15)14(20-3)22-9-12-5-4-6-21-13(12)24-11-16(17,18)19/h4-6H,7-11H2,1-3H3,(H,20,22).
What are the key properties of N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide?
N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide has a molecular weight of 376.45 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2-trimethyl-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109488885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).