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

C13H15F3N4S2 — CID 111615120

IUPAC2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)s1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H15F3N4S2/c1-8-3-4-9(22-8)5-18-12(17-2)19-6-11-20-10(7-21-11)13(14,15)16/h3-4,7H,5-6H2,1-2H3,(H2,17,18,19)
InChIKeyWWAXNTSOJGXMNU-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.40
Rot. Bonds4

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

2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 111615120) has the molecular formula C13H15F3N4S2 and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
PubChem CID111615120
Molecular FormulaC13H15F3N4S2
Molecular Weight348.42 g/mol
Exact Mass348.07
IUPAC Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)s1)NCc1nc(C(F)(F)F)cs1
InChIInChI=1S/C13H15F3N4S2/c1-8-3-4-9(22-8)5-18-12(17-2)19-6-11-20-10(7-21-11)13(14,15)16/h3-4,7H,5-6H2,1-2H3,(H2,17,18,19)
InChIKeyWWAXNTSOJGXMNU-UHFFFAOYSA-N
XLogP3.40
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 111615120) is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is C/N=C(\NCc1ccc(C)s1)NCc1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
The InChIKey is WWAXNTSOJGXMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4S2/c1-8-3-4-9(22-8)5-18-12(17-2)19-6-11-20-10(7-21-11)13(14,15)16/h3-4,7H,5-6H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 348.42 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111615120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).