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

C13H17F3N6S — CID 111687674

IUPAC2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(/NCCc1nc(C(F)(F)F)cs1)NCc1cnn(C)c1
InChIInChI=1S/C13H17F3N6S/c1-17-12(19-5-9-6-20-22(2)7-9)18-4-3-11-21-10(8-23-11)13(14,15)16/h6-8H,3-5H2,1-2H3,(H2,17,18,19)
InChIKeyBBAHLYSHXMZUDE-UHFFFAOYSA-N
MW346.38 g/mol
LogP1.80
Rot. Bonds5

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

2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (PubChem CID 111687674) has the molecular formula C13H17F3N6S and a molecular weight of 346.38 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
PubChem CID111687674
Molecular FormulaC13H17F3N6S
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
SMILESC/N=C(/NCCc1nc(C(F)(F)F)cs1)NCc1cnn(C)c1
InChIInChI=1S/C13H17F3N6S/c1-17-12(19-5-9-6-20-22(2)7-9)18-4-3-11-21-10(8-23-11)13(14,15)16/h6-8H,3-5H2,1-2H3,(H2,17,18,19)
InChIKeyBBAHLYSHXMZUDE-UHFFFAOYSA-N
XLogP1.80
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.80
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'}

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Related Compounds

2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689310
1-(2-cyclohexylethyl)-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689010
2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689319
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688223
2-methyl-1-[2-(1-phenylpyrazol-4-yl)ethyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615460
2-methyl-1-[(4-propan-2-yloxyphenyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689788
2-methyl-1-prop-2-ynyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111688280
2-methyl-1-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689530
N,N-diethyl-4-[[[N'-methyl-N-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]methyl]benzamide
CID 111689362
1-[(4-bromo-3-fluorophenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688675
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689784
2-methyl-1-[(2-piperidin-1-yl-4-pyridinyl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111687522

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine (CID 111687674) is 2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is C/N=C(/NCCc1nc(C(F)(F)F)cs1)NCc1cnn(C)c1.
What is the InChIKey of 2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
The InChIKey is BBAHLYSHXMZUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N6S/c1-17-12(19-5-9-6-20-22(2)7-9)18-4-3-11-21-10(8-23-11)13(14,15)16/h6-8H,3-5H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine?
2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine has a molecular weight of 346.38 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine is sourced from PubChem (CID 111687674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).