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

C12H19F3N4O2S2 — CID 109471125

IUPAC1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(S(=O)(=O)N(C)C)s1
InChIInChI=1S/C12H19F3N4O2S2/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)
InChIKeyVNYBNPIQCJAFLN-UHFFFAOYSA-N
MW372.44 g/mol
LogP1.62
Rot. Bonds6

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

1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109471125) has the molecular formula C12H19F3N4O2S2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109471125
Molecular FormulaC12H19F3N4O2S2
Molecular Weight372.44 g/mol
Exact Mass372.09
IUPAC Name1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(S(=O)(=O)N(C)C)s1
InChIInChI=1S/C12H19F3N4O2S2/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)
InChIKeyVNYBNPIQCJAFLN-UHFFFAOYSA-N
XLogP1.62
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.62
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'}

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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?
The IUPAC name of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109471125) is 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCc1ccc(S(=O)(=O)N(C)C)s1.
What is the InChIKey of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is VNYBNPIQCJAFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2S2/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).
What are the key properties of 1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 372.44 g/mol, XLogP of 1.62, 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 is sourced from PubChem (CID 109471125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).