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

C19H31F3IN5OS — CID 111617528

IUPAC1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C19H30F3N5OS.HI/c1-2-23-17(24-12-16-26-15(13-29-16)19(20,21)22)25-14-18(6-4-3-5-7-18)27-8-10-28-11-9-27;/h13H,2-12,14H2,1H3,(H2,23,24,25);1H
InChIKeyRDYDHUOOSCZXBX-UHFFFAOYSA-N
MW561.46 g/mol
LogP3.87
Rot. Bonds6

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

1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111617528) has the molecular formula C19H31F3IN5OS and a molecular weight of 561.46 g/mol. Its IUPAC name is 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111617528
Molecular FormulaC19H31F3IN5OS
Molecular Weight561.46 g/mol
Exact Mass561.12
IUPAC Name1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C19H30F3N5OS.HI/c1-2-23-17(24-12-16-26-15(13-29-16)19(20,21)22)25-14-18(6-4-3-5-7-18)27-8-10-28-11-9-27;/h13H,2-12,14H2,1H3,(H2,23,24,25);1H
InChIKeyRDYDHUOOSCZXBX-UHFFFAOYSA-N
XLogP3.87
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111617528) is 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCC1(N2CCOCC2)CCCCC1.I.
What is the InChIKey of 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is RDYDHUOOSCZXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3N5OS.HI/c1-2-23-17(24-12-16-26-15(13-29-16)19(20,21)22)25-14-18(6-4-3-5-7-18)27-8-10-28-11-9-27;/h13H,2-12,14H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 561.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111617528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).