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

C15H21F3N6S — CID 109423604

IUPAC3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N(C)Cc1csc(C)n1
InChIInChI=1S/C15H21F3N6S/c1-5-19-14(23(3)8-12-9-25-10(2)21-12)20-6-11-7-24(4)22-13(11)15(16,17)18/h7,9H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyUKGSEBCOLJWADH-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.80
Rot. Bonds5

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

3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine (PubChem CID 109423604) has the molecular formula C15H21F3N6S and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
PubChem CID109423604
Molecular FormulaC15H21F3N6S
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N(C)Cc1csc(C)n1
InChIInChI=1S/C15H21F3N6S/c1-5-19-14(23(3)8-12-9-25-10(2)21-12)20-6-11-7-24(4)22-13(11)15(16,17)18/h7,9H,5-6,8H2,1-4H3,(H,19,20)
InChIKeyUKGSEBCOLJWADH-UHFFFAOYSA-N
XLogP2.80
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
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 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine (CID 109423604) is 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine is CCN/C(=N\Cc1cn(C)nc1C(F)(F)F)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine?
The InChIKey is UKGSEBCOLJWADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6S/c1-5-19-14(23(3)8-12-9-25-10(2)21-12)20-6-11-7-24(4)22-13(11)15(16,17)18/h7,9H,5-6,8H2,1-4H3,(H,19,20).
What are the key properties of 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine?
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine has a molecular weight of 374.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine is sourced from PubChem (CID 109423604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).