N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide

C13H20F3N5OS — CID 111046709

IUPACN'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide
SMILESCn1ccnc1C(O)(CC/N=C(\N)N1CCSCC1)C(F)(F)F
InChIInChI=1S/C13H20F3N5OS/c1-20-5-4-18-10(20)12(22,13(14,15)16)2-3-19-11(17)21-6-8-23-9-7-21/h4-5,22H,2-3,6-9H2,1H3,(H2,17,19)
InChIKeyWZZKOOCAHNLZOG-UHFFFAOYSA-N
MW351.40 g/mol
LogP0.92
Rot. Bonds4

About N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide

N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide (PubChem CID 111046709) has the molecular formula C13H20F3N5OS and a molecular weight of 351.40 g/mol. Its IUPAC name is N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide
PubChem CID111046709
Molecular FormulaC13H20F3N5OS
Molecular Weight351.40 g/mol
Exact Mass351.13
IUPAC NameN'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide
SMILESCn1ccnc1C(O)(CC/N=C(\N)N1CCSCC1)C(F)(F)F
InChIInChI=1S/C13H20F3N5OS/c1-20-5-4-18-10(20)12(22,13(14,15)16)2-3-19-11(17)21-6-8-23-9-7-21/h4-5,22H,2-3,6-9H2,1H3,(H2,17,19)
InChIKeyWZZKOOCAHNLZOG-UHFFFAOYSA-N
XLogP0.92
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 50.92
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'}

Analyze N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111046708
3-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]piperidine-1-carboximidamide
CID 111046693
tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111046704
2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide
CID 120661191
1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 119118319
1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111046674
ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163531
1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111046685
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111720959
N'-[4-(2-methylimidazol-1-yl)butyl]thiomorpholine-4-carboximidamide
CID 111817882
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111020017
1-cyclohexyl-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110959368

Frequently Asked Questions

What is the IUPAC name of N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide?
The IUPAC name of N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide (CID 111046709) is N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide.
What is the SMILES notation for N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide?
The canonical SMILES for N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide is Cn1ccnc1C(O)(CC/N=C(\N)N1CCSCC1)C(F)(F)F.
What is the InChIKey of N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide?
The InChIKey is WZZKOOCAHNLZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5OS/c1-20-5-4-18-10(20)12(22,13(14,15)16)2-3-19-11(17)21-6-8-23-9-7-21/h4-5,22H,2-3,6-9H2,1H3,(H2,17,19).
What are the key properties of N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide?
N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide has a molecular weight of 351.40 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide is sourced from PubChem (CID 111046709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).