1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C11H18F3IN4S — CID 86777996

IUPAC1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESCCNC(=NCCc1nc(C(F)(F)F)cs1)NCC.I
InChIInChI=1S/C11H17F3N4S.HI/c1-3-15-10(16-4-2)17-6-5-9-18-8(7-19-9)11(12,13)14;/h7H,3-6H2,1-2H3,(H2,15,16,17);1H
InChIKeyDLQRPFUTFXDZFK-UHFFFAOYSA-N
MW422.26 g/mol
LogP2.90
Rot. Bonds5

About 1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 86777996) has the molecular formula C11H18F3IN4S and a molecular weight of 422.26 g/mol. Its IUPAC name is 1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID86777996
Molecular FormulaC11H18F3IN4S
Molecular Weight422.26 g/mol
Exact Mass422.02
IUPAC Name1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESCCNC(=NCCc1nc(C(F)(F)F)cs1)NCC.I
InChIInChI=1S/C11H17F3N4S.HI/c1-3-15-10(16-4-2)17-6-5-9-18-8(7-19-9)11(12,13)14;/h7H,3-6H2,1-2H3,(H2,15,16,17);1H
InChIKeyDLQRPFUTFXDZFK-UHFFFAOYSA-N
XLogP2.90
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.26
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 86777996) is 1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCNC(=NCCc1nc(C(F)(F)F)cs1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is DLQRPFUTFXDZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4S.HI/c1-3-15-10(16-4-2)17-6-5-9-18-8(7-19-9)11(12,13)14;/h7H,3-6H2,1-2H3,(H2,15,16,17);1H.
What are the key properties of 1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 422.26 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 86777996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).