2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

C17H22F3IN4O3S — CID 111615656

IUPAC2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCc1c(OC)cc(OC)cc1OC.I
InChIInChI=1S/C17H21F3N4O3S.HI/c1-21-16(23-8-15-24-14(9-28-15)17(18,19)20)22-7-11-12(26-3)5-10(25-2)6-13(11)27-4;/h5-6,9H,7-8H2,1-4H3,(H2,21,22,23);1H
InChIKeyNABPZBWHCPULOH-UHFFFAOYSA-N
MW546.35 g/mol
LogP3.67
Rot. Bonds7

About 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111615656) has the molecular formula C17H22F3IN4O3S and a molecular weight of 546.35 g/mol. Its IUPAC name is 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111615656
Molecular FormulaC17H22F3IN4O3S
Molecular Weight546.35 g/mol
Exact Mass546.04
IUPAC Name2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NCc1c(OC)cc(OC)cc1OC.I
InChIInChI=1S/C17H21F3N4O3S.HI/c1-21-16(23-8-15-24-14(9-28-15)17(18,19)20)22-7-11-12(26-3)5-10(25-2)6-13(11)27-4;/h5-6,9H,7-8H2,1-4H3,(H2,21,22,23);1H
InChIKeyNABPZBWHCPULOH-UHFFFAOYSA-N
XLogP3.67
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.35
LogP ≤ 53.67
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-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792494
1-[2-(4-methoxyphenyl)-2-methylpropyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615307
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-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111616554
1-butyl-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615403
methyl 5-[[N'-methyl-N-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111618015
2-methyl-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615512
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111617232
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-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615927

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111615656) is 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C(F)(F)F)cs1)NCc1c(OC)cc(OC)cc1OC.I.
What is the InChIKey of 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is NABPZBWHCPULOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O3S.HI/c1-21-16(23-8-15-24-14(9-28-15)17(18,19)20)22-7-11-12(26-3)5-10(25-2)6-13(11)27-4;/h5-6,9H,7-8H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 546.35 g/mol, XLogP of 3.67, 7 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-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111615656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).