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

C19H24F3IN4S — CID 111687257

IUPAC2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1scnc1C)NCC1(c2cccc(C(F)(F)F)c2)CCC1.I
InChIInChI=1S/C19H23F3N4S.HI/c1-13-16(27-12-26-13)10-24-17(23-2)25-11-18(7-4-8-18)14-5-3-6-15(9-14)19(20,21)22;/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3,(H2,23,24,25);1H
InChIKeyHPPTUMYOWPYGCU-UHFFFAOYSA-N
MW524.39 g/mol
LogP4.88
Rot. Bonds5

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

2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide (PubChem CID 111687257) has the molecular formula C19H24F3IN4S and a molecular weight of 524.39 g/mol. Its IUPAC name is 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
PubChem CID111687257
Molecular FormulaC19H24F3IN4S
Molecular Weight524.39 g/mol
Exact Mass524.07
IUPAC Name2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1scnc1C)NCC1(c2cccc(C(F)(F)F)c2)CCC1.I
InChIInChI=1S/C19H23F3N4S.HI/c1-13-16(27-12-26-13)10-24-17(23-2)25-11-18(7-4-8-18)14-5-3-6-15(9-14)19(20,21)22;/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3,(H2,23,24,25);1H
InChIKeyHPPTUMYOWPYGCU-UHFFFAOYSA-N
XLogP4.88
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.39
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856690
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 111525171
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111495065
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687382
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111495066
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111892695
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 111934836
N-methyl-3-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111687262
1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110952419
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 110982456
N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide
CID 111687338
2-methyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine
CID 111013809

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide (CID 111687257) is 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1scnc1C)NCC1(c2cccc(C(F)(F)F)c2)CCC1.I.
What is the InChIKey of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The InChIKey is HPPTUMYOWPYGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4S.HI/c1-13-16(27-12-26-13)10-24-17(23-2)25-11-18(7-4-8-18)14-5-3-6-15(9-14)19(20,21)22;/h3,5-6,9,12H,4,7-8,10-11H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide has a molecular weight of 524.39 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111687257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).