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

C15H21F3N6S — CID 111617333

IUPAC1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCn1cc(C)cn1
InChIInChI=1S/C15H21F3N6S/c1-3-19-14(20-5-4-6-24-9-11(2)7-22-24)21-8-13-23-12(10-25-13)15(16,17)18/h7,9-10H,3-6,8H2,1-2H3,(H2,19,20,21)
InChIKeyMWBXUNHXSSZTNU-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.81
Rot. Bonds7

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

1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111617333) has the molecular formula C15H21F3N6S and a molecular weight of 374.44 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111617333
Molecular FormulaC15H21F3N6S
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCn1cc(C)cn1
InChIInChI=1S/C15H21F3N6S/c1-3-19-14(20-5-4-6-24-9-11(2)7-22-24)21-8-13-23-12(10-25-13)15(16,17)18/h7,9-10H,3-6,8H2,1-2H3,(H2,19,20,21)
InChIKeyMWBXUNHXSSZTNU-UHFFFAOYSA-N
XLogP2.81
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[3-(4-methylpyrazol-1-yl)propyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689144
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617010
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615442
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615840
1-ethyl-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616191
1-ethyl-3-(3-methoxypropyl)-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615404
1-ethyl-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617992
1-(3-ethoxypropyl)-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111614995
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616364
tert-butyl N-[3-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111617803
1-[4-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111617916
1-[3-(benzimidazol-1-yl)propyl]-3-ethyl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616323

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111617333) is 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NCCCn1cc(C)cn1.
What is the InChIKey of 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is MWBXUNHXSSZTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6S/c1-3-19-14(20-5-4-6-24-9-11(2)7-22-24)21-8-13-23-12(10-25-13)15(16,17)18/h7,9-10H,3-6,8H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 374.44 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-methylpyrazol-1-yl)propyl]-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111617333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).