1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C19H21F3N4S — CID 111982517

About 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 111982517) has the molecular formula C19H21F3N4S and a molecular weight of 394.47 g/mol. Its IUPAC name is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
• PubChem CID: 111982517
• Molecular Formula: C19H21F3N4S
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.14
• IUPAC Name: 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
• SMILES: CCN/C(=N\Cc1ncc(CC)s1)NCC#Cc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C19H21F3N4S/c1-3-16-12-25-17(27-16)13-26-18(23-4-2)24-10-6-8-14-7-5-9-15(11-14)19(20,21)22/h5,7,9,11-12H,3-4,10,13H2,1-2H3,(H2,23,24,26)
• InChIKey: RXNOCZVFKVLEAY-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The IUPAC name of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 111982517) is 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

What is the SMILES notation for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The canonical SMILES for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is CCN/C(=N\Cc1ncc(CC)s1)NCC#Cc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

The InChIKey is RXNOCZVFKVLEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4S/c1-3-16-12-25-17(27-16)13-26-18(23-4-2)24-10-6-8-14-7-5-9-15(11-14)19(20,21)22/h5,7,9,11-12H,3-4,10,13H2,1-2H3,(H2,23,24,26).

What are the key properties of 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?

1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 394.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 111982517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).