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

C15H23F3N4S2 — CID 109485328

IUPACN,2-diethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CCSC(CC)C1
InChIInChI=1S/C15H23F3N4S2/c1-3-11-9-22(7-8-23-11)14(19-4-2)20-6-5-13-21-12(10-24-13)15(16,17)18/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyLMLUSDBJAREHAO-UHFFFAOYSA-N
MW380.51 g/mol
LogP3.50
Rot. Bonds5

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

N,2-diethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide (PubChem CID 109485328) has the molecular formula C15H23F3N4S2 and a molecular weight of 380.51 g/mol. Its IUPAC name is N,2-diethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN,2-diethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide
PubChem CID109485328
Molecular FormulaC15H23F3N4S2
Molecular Weight380.51 g/mol
Exact Mass380.13
IUPAC NameN,2-diethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CCSC(CC)C1
InChIInChI=1S/C15H23F3N4S2/c1-3-11-9-22(7-8-23-11)14(19-4-2)20-6-5-13-21-12(10-24-13)15(16,17)18/h10-11H,3-9H2,1-2H3,(H,19,20)
InChIKeyLMLUSDBJAREHAO-UHFFFAOYSA-N
XLogP3.50
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.50
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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Frequently Asked Questions

What is the IUPAC name of N,2-diethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N,2-diethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide (CID 109485328) is N,2-diethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N,2-diethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N,2-diethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)N1CCSC(CC)C1.
What is the InChIKey of N,2-diethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide?
The InChIKey is LMLUSDBJAREHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4S2/c1-3-11-9-22(7-8-23-11)14(19-4-2)20-6-5-13-21-12(10-24-13)15(16,17)18/h10-11H,3-9H2,1-2H3,(H,19,20).
What are the key properties of N,2-diethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide?
N,2-diethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide has a molecular weight of 380.51 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 109485328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).