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

C16H27F3IN5OS — CID 111616315

IUPAC2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C16H26F3N5OS.HI/c1-11(2)8-24-4-5-25-12(9-24)6-21-15(20-3)22-7-14-23-13(10-26-14)16(17,18)19;/h10-12H,4-9H2,1-3H3,(H2,20,21,22);1H
InChIKeyRSKWVDHHFQFMIO-UHFFFAOYSA-N
MW521.39 g/mol
LogP2.80
Rot. Bonds6

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

2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111616315) has the molecular formula C16H27F3IN5OS and a molecular weight of 521.39 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID111616315
Molecular FormulaC16H27F3IN5OS
Molecular Weight521.39 g/mol
Exact Mass521.09
IUPAC Name2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CN(CC(C)C)CCO1.I
InChIInChI=1S/C16H26F3N5OS.HI/c1-11(2)8-24-4-5-25-12(9-24)6-21-15(20-3)22-7-14-23-13(10-26-14)16(17,18)19;/h10-12H,4-9H2,1-3H3,(H2,20,21,22);1H
InChIKeyRSKWVDHHFQFMIO-UHFFFAOYSA-N
XLogP2.80
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.39
LogP ≤ 52.80
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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Related Compounds

(2S,6R)-2,6-dimethyl-N'-[2-(4-methyl-1,3-thiazol-2-yl)propyl]morpholine-4-carboximidamide
CID 136589466
(2S)-1-morpholin-4-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-ol
CID 164642474
N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376286
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109384443
1,2-Dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109421041
3-Ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109422641
3-(3-Fluoropropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454488
2-Ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109454849
2-Ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109454850
1-[[2-(1-Methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109454879
1-[[2-(1-Methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109454880
3-Ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 109455117

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 111616315) is 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CN(CC(C)C)CCO1.I.
What is the InChIKey of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is RSKWVDHHFQFMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N5OS.HI/c1-11(2)8-24-4-5-25-12(9-24)6-21-15(20-3)22-7-14-23-13(10-26-14)16(17,18)19;/h10-12H,4-9H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 521.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111616315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).