1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C16H21F2IN4OS — CID 111933880

IUPAC1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCc1cccc(OC(F)F)c1.I
InChIInChI=1S/C16H20F2N4OS.HI/c1-11-22-13(10-24-11)6-7-20-16(19-2)21-9-12-4-3-5-14(8-12)23-15(17)18;/h3-5,8,10,15H,6-7,9H2,1-2H3,(H2,19,20,21);1H
InChIKeyJOVQQWLOIUIBIN-UHFFFAOYSA-N
MW482.34 g/mol
LogP3.58
Rot. Bonds7

About 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111933880) has the molecular formula C16H21F2IN4OS and a molecular weight of 482.34 g/mol. Its IUPAC name is 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111933880
Molecular FormulaC16H21F2IN4OS
Molecular Weight482.34 g/mol
Exact Mass482.04
IUPAC Name1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1csc(C)n1)NCc1cccc(OC(F)F)c1.I
InChIInChI=1S/C16H20F2N4OS.HI/c1-11-22-13(10-24-11)6-7-20-16(19-2)21-9-12-4-3-5-14(8-12)23-15(17)18;/h3-5,8,10,15H,6-7,9H2,1-2H3,(H2,19,20,21);1H
InChIKeyJOVQQWLOIUIBIN-UHFFFAOYSA-N
XLogP3.58
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.34
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[3-(2-methylpropoxy)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934474
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111933639
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111932927
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933133
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933134
N-butan-2-yl-3-[[[N'-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111932567
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199745
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111680055
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934588
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111933684
1-[[3-(difluoromethoxy)phenyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875934
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111933302

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111933880) is 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1csc(C)n1)NCc1cccc(OC(F)F)c1.I.
What is the InChIKey of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is JOVQQWLOIUIBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4OS.HI/c1-11-22-13(10-24-11)6-7-20-16(19-2)21-9-12-4-3-5-14(8-12)23-15(17)18;/h3-5,8,10,15H,6-7,9H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 482.34 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111933880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).