1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

C16H23F3N6S — CID 111617363

IUPAC1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCc1c(C)nn(C)c1C
InChIInChI=1S/C16H23F3N6S/c1-5-20-15(21-7-6-12-10(2)24-25(4)11(12)3)22-8-14-23-13(9-26-14)16(17,18)19/h9H,5-8H2,1-4H3,(H2,20,21,22)
InChIKeyGKXGOTWOPPCGQW-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.81
Rot. Bonds6

About 1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine

1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111617363) has the molecular formula C16H23F3N6S and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111617363
Molecular FormulaC16H23F3N6S
Molecular Weight388.46 g/mol
Exact Mass388.17
IUPAC Name1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCc1c(C)nn(C)c1C
InChIInChI=1S/C16H23F3N6S/c1-5-20-15(21-7-6-12-10(2)24-25(4)11(12)3)22-8-14-23-13(9-26-14)16(17,18)19/h9H,5-8H2,1-4H3,(H2,20,21,22)
InChIKeyGKXGOTWOPPCGQW-UHFFFAOYSA-N
XLogP2.81
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.81
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 1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111617363) is 1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCc1c(C)nn(C)c1C.
What is the InChIKey of 1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is GKXGOTWOPPCGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3N6S/c1-5-20-15(21-7-6-12-10(2)24-25(4)11(12)3)22-8-14-23-13(9-26-14)16(17,18)19/h9H,5-8H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 388.46 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111617363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).