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

C14H22F3IN4S2 — CID 109487293

IUPAC2-ethyl-N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCc2nc(C(F)(F)F)cs2)CCS1.I
InChIInChI=1S/C14H21F3N4S2.HI/c1-3-10-8-21(6-7-22-10)13(18-2)19-5-4-12-20-11(9-23-12)14(15,16)17;/h9-10H,3-8H2,1-2H3,(H,18,19);1H
InChIKeyPBWCCLLQDVPWQD-UHFFFAOYSA-N
MW494.39 g/mol
LogP3.73
Rot. Bonds4

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

2-ethyl-N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109487293) has the molecular formula C14H22F3IN4S2 and a molecular weight of 494.39 g/mol. Its IUPAC name is 2-ethyl-N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound Name2-ethyl-N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109487293
Molecular FormulaC14H22F3IN4S2
Molecular Weight494.39 g/mol
Exact Mass494.03
IUPAC Name2-ethyl-N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide
SMILESCCC1CN(/C(=N/C)NCCc2nc(C(F)(F)F)cs2)CCS1.I
InChIInChI=1S/C14H21F3N4S2.HI/c1-3-10-8-21(6-7-22-10)13(18-2)19-5-4-12-20-11(9-23-12)14(15,16)17;/h9-10H,3-8H2,1-2H3,(H,18,19);1H
InChIKeyPBWCCLLQDVPWQD-UHFFFAOYSA-N
XLogP3.73
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 53.73
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 2-ethyl-N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of 2-ethyl-N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide (CID 109487293) is 2-ethyl-N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for 2-ethyl-N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for 2-ethyl-N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide is CCC1CN(/C(=N/C)NCCc2nc(C(F)(F)F)cs2)CCS1.I.
What is the InChIKey of 2-ethyl-N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is PBWCCLLQDVPWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4S2.HI/c1-3-10-8-21(6-7-22-10)13(18-2)19-5-4-12-20-11(9-23-12)14(15,16)17;/h9-10H,3-8H2,1-2H3,(H,18,19);1H.
What are the key properties of 2-ethyl-N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide?
2-ethyl-N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 494.39 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109487293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).