1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide

C10H21F2IN4O2S — CID 119129581

IUPAC1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCC1CCN(S(=O)(=O)C(F)F)CC1.I
InChIInChI=1S/C10H20F2N4O2S.HI/c1-13-10(14-2)15-7-8-3-5-16(6-4-8)19(17,18)9(11)12;/h8-9H,3-7H2,1-2H3,(H2,13,14,15);1H
InChIKeyWVTKVMJBURPEKK-UHFFFAOYSA-N
MW426.27 g/mol
LogP0.66
Rot. Bonds4

About 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide

1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide (PubChem CID 119129581) has the molecular formula C10H21F2IN4O2S and a molecular weight of 426.27 g/mol. Its IUPAC name is 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide
PubChem CID119129581
Molecular FormulaC10H21F2IN4O2S
Molecular Weight426.27 g/mol
Exact Mass426.04
IUPAC Name1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCC1CCN(S(=O)(=O)C(F)F)CC1.I
InChIInChI=1S/C10H20F2N4O2S.HI/c1-13-10(14-2)15-7-8-3-5-16(6-4-8)19(17,18)9(11)12;/h8-9H,3-7H2,1-2H3,(H2,13,14,15);1H
InChIKeyWVTKVMJBURPEKK-UHFFFAOYSA-N
XLogP0.66
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 50.66
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

1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methyl-3-propylguanidine
CID 119148642
2-[[N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 119148662
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 119148644
4-acetyl-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-N'-methylpiperazine-1-carboximidamide
CID 119160245
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine
CID 110930259
(2R)-2-amino-N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]propanamide
CID 119324850
3-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methylamino]-2-methoxy-2-methyl-3-oxopropanoic acid
CID 154865668
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 109394976
N-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2-methoxyethanamine
CID 55258397
tert-butyl 4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110927242
2-methyl-1-(2-methylsulfonylethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559255

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide (CID 119129581) is 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide is C/N=C(\NC)NCC1CCN(S(=O)(=O)C(F)F)CC1.I.
What is the InChIKey of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide?
The InChIKey is WVTKVMJBURPEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F2N4O2S.HI/c1-13-10(14-2)15-7-8-3-5-16(6-4-8)19(17,18)9(11)12;/h8-9H,3-7H2,1-2H3,(H2,13,14,15);1H.
What are the key properties of 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide?
1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide has a molecular weight of 426.27 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(difluoromethylsulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine;hydroiodide is sourced from PubChem (CID 119129581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).