2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H24F3IN4O2S — CID 109472156

IUPAC2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C12H23F3N4O2S.HI/c1-16-11(17-6-5-12(13,14)15)18-9-10-3-7-19(8-4-10)22(2,20)21;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyJLSAPOLVAHICDL-UHFFFAOYSA-N
MW472.32 g/mol
LogP1.39
Rot. Bonds5

About 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472156) has the molecular formula C12H24F3IN4O2S and a molecular weight of 472.32 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472156
Molecular FormulaC12H24F3IN4O2S
Molecular Weight472.32 g/mol
Exact Mass472.06
IUPAC Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1CCN(S(C)(=O)=O)CC1.I
InChIInChI=1S/C12H23F3N4O2S.HI/c1-16-11(17-6-5-12(13,14)15)18-9-10-3-7-19(8-4-10)22(2,20)21;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H
InChIKeyJLSAPOLVAHICDL-UHFFFAOYSA-N
XLogP1.39
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 51.39
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-[[1-(Difluoromethylsulfonyl)piperidin-4-yl]methyl]-1,3-diethylguanidine
CID 53591917
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378425
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109379313
N'-methyl-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109379314
1-Ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393905
1-Ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 109393906
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393907
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)cyclohexyl]guanidine
CID 109393908
1-Ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393931
1-Ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 109393932
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 109393933
2-Methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 109393934

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472156) is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC1CCN(S(C)(=O)=O)CC1.I.
What is the InChIKey of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is JLSAPOLVAHICDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O2S.HI/c1-16-11(17-6-5-12(13,14)15)18-9-10-3-7-19(8-4-10)22(2,20)21;/h10H,3-9H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 472.32 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).