2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C16H20F3IN4OS — CID 111897404

IUPAC2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)s1)NCc1cccnc1OCC(F)(F)F.I
InChIInChI=1S/C16H19F3N4OS.HI/c1-11-5-6-13(25-11)9-23-15(20-2)22-8-12-4-3-7-21-14(12)24-10-16(17,18)19;/h3-7H,8-10H2,1-2H3,(H2,20,22,23);1H
InChIKeyHDACPPPWGHDIDZ-UHFFFAOYSA-N
MW500.33 g/mol
LogP3.88
Rot. Bonds6

About 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111897404) has the molecular formula C16H20F3IN4OS and a molecular weight of 500.33 g/mol. Its IUPAC name is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111897404
Molecular FormulaC16H20F3IN4OS
Molecular Weight500.33 g/mol
Exact Mass500.04
IUPAC Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)s1)NCc1cccnc1OCC(F)(F)F.I
InChIInChI=1S/C16H19F3N4OS.HI/c1-11-5-6-13(25-11)9-23-15(20-2)22-8-12-4-3-7-21-14(12)24-10-16(17,18)19;/h3-7H,8-10H2,1-2H3,(H2,20,22,23);1H
InChIKeyHDACPPPWGHDIDZ-UHFFFAOYSA-N
XLogP3.88
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.33
LogP ≤ 53.88
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

1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]urea
CID 55793336
2-methyl-1-[(4-methylphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111245298
1-(2-ethylbutyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111890450
1-(cyclopropylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111867448
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111845048
2-methyl-1-(2-phenylethyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111135040
2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111851431
2-methyl-1-(4-methylpentyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111943202
2-methyl-1-(2-methyl-2-thiophen-2-ylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111582582
1-(3-methoxypropyl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 110973223
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111611550
2-methyl-1-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111617492

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111897404) is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C)s1)NCc1cccnc1OCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is HDACPPPWGHDIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4OS.HI/c1-11-5-6-13(25-11)9-23-15(20-2)22-8-12-4-3-7-21-14(12)24-10-16(17,18)19;/h3-7H,8-10H2,1-2H3,(H2,20,22,23);1H.
What are the key properties of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 500.33 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111897404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).