1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C12H20F3IN4O2S2 — CID 109471124

IUPAC1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(S(=O)(=O)N(C)C)s1.I
InChIInChI=1S/C12H19F3N4O2S2.HI/c1-16-11(17-7-6-12(13,14)15)18-8-9-4-5-10(22-9)23(20,21)19(2)3;/h4-5H,6-8H2,1-3H3,(H2,16,17,18);1H
InChIKeyHRVMNEVIERKWPF-UHFFFAOYSA-N
MW500.35 g/mol
LogP2.23
Rot. Bonds6

About 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471124) has the molecular formula C12H20F3IN4O2S2 and a molecular weight of 500.35 g/mol. Its IUPAC name is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471124
Molecular FormulaC12H20F3IN4O2S2
Molecular Weight500.35 g/mol
Exact Mass500.00
IUPAC Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(S(=O)(=O)N(C)C)s1.I
InChIInChI=1S/C12H19F3N4O2S2.HI/c1-16-11(17-7-6-12(13,14)15)18-8-9-4-5-10(22-9)23(20,21)19(2)3;/h4-5H,6-8H2,1-3H3,(H2,16,17,18);1H
InChIKeyHRVMNEVIERKWPF-UHFFFAOYSA-N
XLogP2.23
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471124) is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCc1ccc(S(=O)(=O)N(C)C)s1.I.
What is the InChIKey of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is HRVMNEVIERKWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2S2.HI/c1-16-11(17-7-6-12(13,14)15)18-8-9-4-5-10(22-9)23(20,21)19(2)3;/h4-5H,6-8H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 500.35 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).