2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide

C18H22F3IN4S — CID 111525171

About 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 111525171) has the molecular formula C18H22F3IN4S and a molecular weight of 510.37 g/mol. Its IUPAC name is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
• PubChem CID: 111525171
• Molecular Formula: C18H22F3IN4S
• Molecular Weight: 510.37 g/mol
• Exact Mass: 510.06
• IUPAC Name: 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ncc(C)s1)NCC1(c2cccc(C(F)(F)F)c2)CC1.I
• InChI: InChI=1S/C18H21F3N4S.HI/c1-12-9-23-15(26-12)10-24-16(22-2)25-11-17(6-7-17)13-4-3-5-14(8-13)18(19,20)21;/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,22,24,25);1H
• InChIKey: HCYKVLVQFJQIIR-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 49.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.37
LogP ≤ 5	4.49
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': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide (CID 111525171) is 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ncc(C)s1)NCC1(c2cccc(C(F)(F)F)c2)CC1.I.

What is the InChIKey of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide?

The InChIKey is HCYKVLVQFJQIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4S.HI/c1-12-9-23-15(26-12)10-24-16(22-2)25-11-17(6-7-17)13-4-3-5-14(8-13)18(19,20)21;/h3-5,8-9H,6-7,10-11H2,1-2H3,(H2,22,24,25);1H.

What are the key properties of 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide?

2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 510.37 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111525171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).