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

C17H25F3N6S — CID 111689102

IUPAC1-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCc1c(C)nn(C)c1C
InChIInChI=1S/C17H25F3N6S/c1-5-21-16(22-8-6-13-11(2)25-26(4)12(13)3)23-9-7-15-24-14(10-27-15)17(18,19)20/h10H,5-9H2,1-4H3,(H2,21,22,23)
InChIKeyRGVVSBSWNVTQHC-UHFFFAOYSA-N
MW402.49 g/mol
LogP2.85
Rot. Bonds7

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

1-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111689102) has the molecular formula C17H25F3N6S and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111689102
Molecular FormulaC17H25F3N6S
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name1-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCc1c(C)nn(C)c1C
InChIInChI=1S/C17H25F3N6S/c1-5-21-16(22-8-6-13-11(2)25-26(4)12(13)3)23-9-7-15-24-14(10-27-15)17(18,19)20/h10H,5-9H2,1-4H3,(H2,21,22,23)
InChIKeyRGVVSBSWNVTQHC-UHFFFAOYSA-N
XLogP2.85
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.85
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-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-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-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111689102) is 1-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCc1c(C)nn(C)c1C.
What is the InChIKey of 1-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is RGVVSBSWNVTQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N6S/c1-5-21-16(22-8-6-13-11(2)25-26(4)12(13)3)23-9-7-15-24-14(10-27-15)17(18,19)20/h10H,5-9H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
1-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 402.49 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111689102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).