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

C13H20F3IN4S2 — CID 109488072

IUPACN',2,2-trimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C13H19F3N4S2.HI/c1-12(2)8-20(4-5-22-12)11(17-3)18-6-10-19-9(7-21-10)13(14,15)16;/h7H,4-6,8H2,1-3H3,(H,17,18);1H
InChIKeyYGAJPJUWVFBMQO-UHFFFAOYSA-N
MW480.36 g/mol
LogP3.68
Rot. Bonds2

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

N',2,2-trimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109488072) has the molecular formula C13H20F3IN4S2 and a molecular weight of 480.36 g/mol. Its IUPAC name is N',2,2-trimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2-trimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109488072
Molecular FormulaC13H20F3IN4S2
Molecular Weight480.36 g/mol
Exact Mass480.01
IUPAC NameN',2,2-trimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)N1CCSC(C)(C)C1.I
InChIInChI=1S/C13H19F3N4S2.HI/c1-12(2)8-20(4-5-22-12)11(17-3)18-6-10-19-9(7-21-10)13(14,15)16;/h7H,4-6,8H2,1-3H3,(H,17,18);1H
InChIKeyYGAJPJUWVFBMQO-UHFFFAOYSA-N
XLogP3.68
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 53.68
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',2,2-trimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N',2,2-trimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109488072) is N',2,2-trimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2-trimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2-trimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is C/N=C(\NCc1nc(C(F)(F)F)cs1)N1CCSC(C)(C)C1.I.
What is the InChIKey of N',2,2-trimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is YGAJPJUWVFBMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4S2.HI/c1-12(2)8-20(4-5-22-12)11(17-3)18-6-10-19-9(7-21-10)13(14,15)16;/h7H,4-6,8H2,1-3H3,(H,17,18);1H.
What are the key properties of N',2,2-trimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide?
N',2,2-trimethyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 480.36 g/mol, XLogP of 3.68, 2 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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109488072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).