2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

C12H17F3N4OS — CID 119160469

IUPAC2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NC1CCOCC1
InChIInChI=1S/C12H17F3N4OS/c1-16-11(18-8-2-4-20-5-3-8)17-6-10-19-9(7-21-10)12(13,14)15/h7-8H,2-6H2,1H3,(H2,16,17,18)
InChIKeyOBCWVVHRNHTGSH-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.01
Rot. Bonds3

About 2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine

2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 119160469) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID119160469
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC Name2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NC1CCOCC1
InChIInChI=1S/C12H17F3N4OS/c1-16-11(18-8-2-4-20-5-3-8)17-6-10-19-9(7-21-10)12(13,14)15/h7-8H,2-6H2,1H3,(H2,16,17,18)
InChIKeyOBCWVVHRNHTGSH-UHFFFAOYSA-N
XLogP2.01
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.01
H-Bond Donors ≤ 52
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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Related Compounds

2-methyl-1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617153
1-cyclopropyl-2-methyl-3-[(4-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 119114480
1-[(2-hydroxycyclopentyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 119154920
1-[(5-bromothiophen-2-yl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615613
1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615403
1-(1-benzyl-2-methylpiperidin-4-yl)-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 109457601
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 109462834
1-cyclopropyl-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687799
2-amino-2-(oxan-4-yl)-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]acetamide
CID 120793994
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617917
2-methyl-1-[(1-methylimidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 119141295
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616992

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 119160469) is 2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(\NCc1nc(C(F)(F)F)cs1)NC1CCOCC1.
What is the InChIKey of 2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is OBCWVVHRNHTGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS/c1-16-11(18-8-2-4-20-5-3-8)17-6-10-19-9(7-21-10)12(13,14)15/h7-8H,2-6H2,1H3,(H2,16,17,18).
What are the key properties of 2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 322.36 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(oxan-4-yl)-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 119160469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).