N-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

C14H22F3IN4S2 — CID 109490032

IUPACN-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C14H21F3N4S2.HI/c1-4-18-12(21-5-6-23-13(2,3)9-21)19-7-11-20-10(8-22-11)14(15,16)17;/h8H,4-7,9H2,1-3H3,(H,18,19);1H
InChIKeyQYMOODJPMIZLON-UHFFFAOYSA-N
MW494.39 g/mol
LogP4.07
Rot. Bonds3

About N-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide

N-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109490032) has the molecular formula C14H22F3IN4S2 and a molecular weight of 494.39 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109490032
Molecular FormulaC14H22F3IN4S2
Molecular Weight494.39 g/mol
Exact Mass494.03
IUPAC NameN-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C14H21F3N4S2.HI/c1-4-18-12(21-5-6-23-13(2,3)9-21)19-7-11-20-10(8-22-11)14(15,16)17;/h8H,4-7,9H2,1-3H3,(H,18,19);1H
InChIKeyQYMOODJPMIZLON-UHFFFAOYSA-N
XLogP4.07
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 54.07
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109490032) is N-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is QYMOODJPMIZLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4S2.HI/c1-4-18-12(21-5-6-23-13(2,3)9-21)19-7-11-20-10(8-22-11)14(15,16)17;/h8H,4-7,9H2,1-3H3,(H,18,19);1H.
What are the key properties of N-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 494.39 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-dimethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109490032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).