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

C12H14F3N5S2 — CID 111616509

IUPAC2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1cnc(C)s1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H14F3N5S2/c1-7-17-3-8(22-7)4-18-11(16-2)19-5-10-20-9(6-21-10)12(13,14)15/h3,6H,4-5H2,1-2H3,(H2,16,18,19)
InChIKeyAEWNDCBOXJGVSE-UHFFFAOYSA-N
MW349.41 g/mol
LogP2.79
Rot. Bonds4

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

2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111616509) has the molecular formula C12H14F3N5S2 and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111616509
Molecular FormulaC12H14F3N5S2
Molecular Weight349.41 g/mol
Exact Mass349.06
IUPAC Name2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1cnc(C)s1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C12H14F3N5S2/c1-7-17-3-8(22-7)4-18-11(16-2)19-5-10-20-9(6-21-10)12(13,14)15/h3,6H,4-5H2,1-2H3,(H2,16,18,19)
InChIKeyAEWNDCBOXJGVSE-UHFFFAOYSA-N
XLogP2.79
TPSA62.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.79
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-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111616509) is 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(\NCc1cnc(C)s1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is AEWNDCBOXJGVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N5S2/c1-7-17-3-8(22-7)4-18-11(16-2)19-5-10-20-9(6-21-10)12(13,14)15/h3,6H,4-5H2,1-2H3,(H2,16,18,19).
What are the key properties of 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 349.41 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111616509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).