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

C13H20F3N5OS — CID 111616174

IUPAC2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CN(C)CCO1
InChIInChI=1S/C13H20F3N5OS/c1-17-12(18-5-9-7-21(2)3-4-22-9)19-6-11-20-10(8-23-11)13(14,15)16/h8-9H,3-7H2,1-2H3,(H2,17,18,19)
InChIKeyTZEYYNQUHXNSHU-UHFFFAOYSA-N
MW351.40 g/mol
LogP1.16
Rot. Bonds4

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

2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111616174) has the molecular formula C13H20F3N5OS and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111616174
Molecular FormulaC13H20F3N5OS
Molecular Weight351.40 g/mol
Exact Mass351.13
IUPAC Name2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CN(C)CCO1
InChIInChI=1S/C13H20F3N5OS/c1-17-12(18-5-9-7-21(2)3-4-22-9)19-6-11-20-10(8-23-11)13(14,15)16/h8-9H,3-7H2,1-2H3,(H2,17,18,19)
InChIKeyTZEYYNQUHXNSHU-UHFFFAOYSA-N
XLogP1.16
TPSA61.78 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 ≤ 51.16
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111616174) is 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCC1CN(C)CCO1.
What is the InChIKey of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is TZEYYNQUHXNSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5OS/c1-17-12(18-5-9-7-21(2)3-4-22-9)19-6-11-20-10(8-23-11)13(14,15)16/h8-9H,3-7H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 351.40 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111616174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).