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

C14H19F3N6S — CID 109420716

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
SMILESC/N=C(/NCc1cn(C)nc1C(F)(F)F)N(C)Cc1csc(C)n1
InChIInChI=1S/C14H19F3N6S/c1-9-20-11(8-24-9)7-22(3)13(18-2)19-5-10-6-23(4)21-12(10)14(15,16)17/h6,8H,5,7H2,1-4H3,(H,18,19)
InChIKeyFGQPZTTXFGXYFN-UHFFFAOYSA-N
MW360.41 g/mol
LogP2.41
Rot. Bonds4

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

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine (PubChem CID 109420716) has the molecular formula C14H19F3N6S and a molecular weight of 360.41 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
PubChem CID109420716
Molecular FormulaC14H19F3N6S
Molecular Weight360.41 g/mol
Exact Mass360.13
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine
SMILESC/N=C(/NCc1cn(C)nc1C(F)(F)F)N(C)Cc1csc(C)n1
InChIInChI=1S/C14H19F3N6S/c1-9-20-11(8-24-9)7-22(3)13(18-2)19-5-10-6-23(4)21-12(10)14(15,16)17/h6,8H,5,7H2,1-4H3,(H,18,19)
InChIKeyFGQPZTTXFGXYFN-UHFFFAOYSA-N
XLogP2.41
TPSA58.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 52.41
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 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine (CID 109420716) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine is C/N=C(/NCc1cn(C)nc1C(F)(F)F)N(C)Cc1csc(C)n1.
What is the InChIKey of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine?
The InChIKey is FGQPZTTXFGXYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N6S/c1-9-20-11(8-24-9)7-22(3)13(18-2)19-5-10-6-23(4)21-12(10)14(15,16)17/h6,8H,5,7H2,1-4H3,(H,18,19).
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine has a molecular weight of 360.41 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]guanidine is sourced from PubChem (CID 109420716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).