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

C16H20F3IN4O3S — CID 111792494

IUPAC2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C16H19F3N4O3S.HI/c1-20-15(21-7-13-23-12(8-27-13)16(17,18)19)22-9-5-10(24-2)14(26-4)11(6-9)25-3;/h5-6,8H,7H2,1-4H3,(H2,20,21,22);1H
InChIKeyWNEDFMRGKWLYMD-UHFFFAOYSA-N
MW532.33 g/mol
LogP3.99
Rot. Bonds6

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

2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111792494) has the molecular formula C16H20F3IN4O3S and a molecular weight of 532.33 g/mol. Its IUPAC name is 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
PubChem CID111792494
Molecular FormulaC16H20F3IN4O3S
Molecular Weight532.33 g/mol
Exact Mass532.03
IUPAC Name2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C16H19F3N4O3S.HI/c1-20-15(21-7-13-23-12(8-27-13)16(17,18)19)22-9-5-10(24-2)14(26-4)11(6-9)25-3;/h5-6,8H,7H2,1-4H3,(H2,20,21,22);1H
InChIKeyWNEDFMRGKWLYMD-UHFFFAOYSA-N
XLogP3.99
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.33
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111615656
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111616990
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617893
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 111689018
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615307
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616554
methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111618015
1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615403
N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111615199
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617408
2-methyl-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616774
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617685

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111792494) is 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is C/N=C(\NCc1nc(C(F)(F)F)cs1)Nc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is WNEDFMRGKWLYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O3S.HI/c1-20-15(21-7-13-23-12(8-27-13)16(17,18)19)22-9-5-10(24-2)14(26-4)11(6-9)25-3;/h5-6,8H,7H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 532.33 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111792494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).