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

C15H21F3N6S — CID 111616573

IUPAC2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1c(C)nn(C)c1C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C15H21F3N6S/c1-9-11(10(2)24(4)23-9)5-6-20-14(19-3)21-7-13-22-12(8-25-13)15(16,17)18/h8H,5-7H2,1-4H3,(H2,19,20,21)
InChIKeyOXDCQHQANMYLHV-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.42
Rot. Bonds5

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

2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (PubChem CID 111616573) has the molecular formula C15H21F3N6S and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
PubChem CID111616573
Molecular FormulaC15H21F3N6S
Molecular Weight374.44 g/mol
Exact Mass374.15
IUPAC Name2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
SMILESC/N=C(/NCCc1c(C)nn(C)c1C)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C15H21F3N6S/c1-9-11(10(2)24(4)23-9)5-6-20-14(19-3)21-7-13-22-12(8-25-13)15(16,17)18/h8H,5-7H2,1-4H3,(H2,19,20,21)
InChIKeyOXDCQHQANMYLHV-UHFFFAOYSA-N
XLogP2.42
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.42
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine (CID 111616573) is 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is C/N=C(/NCCc1c(C)nn(C)c1C)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
The InChIKey is OXDCQHQANMYLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6S/c1-9-11(10(2)24(4)23-9)5-6-20-14(19-3)21-7-13-22-12(8-25-13)15(16,17)18/h8H,5-7H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine?
2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine has a molecular weight of 374.44 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111616573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).