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

C15H24F3IN4S2 — CID 109488090

IUPACN-ethyl-2,2-dimethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C15H23F3N4S2.HI/c1-4-19-13(22-7-8-24-14(2,3)10-22)20-6-5-12-21-11(9-23-12)15(16,17)18;/h9H,4-8,10H2,1-3H3,(H,19,20);1H
InChIKeyTZESAWVOJDWYQA-UHFFFAOYSA-N
MW508.42 g/mol
LogP4.12
Rot. Bonds4

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

N-ethyl-2,2-dimethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109488090) has the molecular formula C15H24F3IN4S2 and a molecular weight of 508.42 g/mol. Its IUPAC name is N-ethyl-2,2-dimethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-2,2-dimethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109488090
Molecular FormulaC15H24F3IN4S2
Molecular Weight508.42 g/mol
Exact Mass508.04
IUPAC NameN-ethyl-2,2-dimethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C15H23F3N4S2.HI/c1-4-19-13(22-7-8-24-14(2,3)10-22)20-6-5-12-21-11(9-23-12)15(16,17)18;/h9H,4-8,10H2,1-3H3,(H,19,20);1H
InChIKeyTZESAWVOJDWYQA-UHFFFAOYSA-N
XLogP4.12
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 54.12
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'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-2,2-dimethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109488090) is N-ethyl-2,2-dimethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-2,2-dimethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-2,2-dimethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-ethyl-2,2-dimethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is TZESAWVOJDWYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4S2.HI/c1-4-19-13(22-7-8-24-14(2,3)10-22)20-6-5-12-21-11(9-23-12)15(16,17)18;/h9H,4-8,10H2,1-3H3,(H,19,20);1H.
What are the key properties of N-ethyl-2,2-dimethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
N-ethyl-2,2-dimethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 508.42 g/mol, XLogP of 4.12, 4 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'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109488090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).