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

C15H24F3IN4O2S2 — CID 109471732

IUPAC2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.I
InChIInChI=1S/C15H23F3N4O2S2.HI/c1-19-14(20-8-7-15(16,17)18)21-11-12-5-6-13(25-12)26(23,24)22-9-3-2-4-10-22;/h5-6H,2-4,7-11H2,1H3,(H2,19,20,21);1H
InChIKeyCIYOLOZNJJRPBZ-UHFFFAOYSA-N
MW540.42 g/mol
LogP3.16
Rot. Bonds6

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

2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471732) has the molecular formula C15H24F3IN4O2S2 and a molecular weight of 540.42 g/mol. Its IUPAC name is 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471732
Molecular FormulaC15H24F3IN4O2S2
Molecular Weight540.42 g/mol
Exact Mass540.03
IUPAC Name2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.I
InChIInChI=1S/C15H23F3N4O2S2.HI/c1-19-14(20-8-7-15(16,17)18)21-11-12-5-6-13(25-12)26(23,24)22-9-3-2-4-10-22;/h5-6H,2-4,7-11H2,1H3,(H2,19,20,21);1H
InChIKeyCIYOLOZNJJRPBZ-UHFFFAOYSA-N
XLogP3.16
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 53.16
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 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471732) is 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.I.
What is the InChIKey of 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is CIYOLOZNJJRPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O2S2.HI/c1-19-14(20-8-7-15(16,17)18)21-11-12-5-6-13(25-12)26(23,24)22-9-3-2-4-10-22;/h5-6H,2-4,7-11H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 540.42 g/mol, XLogP of 3.16, 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-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).