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

C13H16F3N5S2 — CID 109421458

IUPAC1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1nc(C(F)(F)F)cs1)N(C)Cc1csc(C)n1
InChIInChI=1S/C13H16F3N5S2/c1-8-19-9(6-22-8)5-21(3)12(17-2)18-4-11-20-10(7-23-11)13(14,15)16/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyVIXSLTZMZJPKQI-UHFFFAOYSA-N
MW363.43 g/mol
LogP3.13
Rot. Bonds4

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

1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 109421458) has the molecular formula C13H16F3N5S2 and a molecular weight of 363.43 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID109421458
Molecular FormulaC13H16F3N5S2
Molecular Weight363.43 g/mol
Exact Mass363.08
IUPAC Name1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(/NCc1nc(C(F)(F)F)cs1)N(C)Cc1csc(C)n1
InChIInChI=1S/C13H16F3N5S2/c1-8-19-9(6-22-8)5-21(3)12(17-2)18-4-11-20-10(7-23-11)13(14,15)16/h6-7H,4-5H2,1-3H3,(H,17,18)
InChIKeyVIXSLTZMZJPKQI-UHFFFAOYSA-N
XLogP3.13
TPSA53.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 53.13
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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 109421458) is 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(/NCc1nc(C(F)(F)F)cs1)N(C)Cc1csc(C)n1.
What is the InChIKey of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is VIXSLTZMZJPKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5S2/c1-8-19-9(6-22-8)5-21(3)12(17-2)18-4-11-20-10(7-23-11)13(14,15)16/h6-7H,4-5H2,1-3H3,(H,17,18).
What are the key properties of 1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 363.43 g/mol, XLogP of 3.13, 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-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 109421458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).