1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H22F3IN4O2S2 — CID 109472142

IUPAC1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCNS(=O)(=O)c1ccc(C)s1.I
InChIInChI=1S/C13H21F3N4O2S2.HI/c1-3-17-12(18-7-6-13(14,15)16)19-8-9-20-24(21,22)11-5-4-10(2)23-11;/h4-5,20H,3,6-9H2,1-2H3,(H2,17,18,19);1H
InChIKeySNYJNCDJYLKAOM-UHFFFAOYSA-N
MW514.38 g/mol
LogP2.46
Rot. Bonds8

About 1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109472142) has the molecular formula C13H22F3IN4O2S2 and a molecular weight of 514.38 g/mol. Its IUPAC name is 1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109472142
Molecular FormulaC13H22F3IN4O2S2
Molecular Weight514.38 g/mol
Exact Mass514.02
IUPAC Name1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NCCNS(=O)(=O)c1ccc(C)s1.I
InChIInChI=1S/C13H21F3N4O2S2.HI/c1-3-17-12(18-7-6-13(14,15)16)19-8-9-20-24(21,22)11-5-4-10(2)23-11;/h4-5,20H,3,6-9H2,1-2H3,(H2,17,18,19);1H
InChIKeySNYJNCDJYLKAOM-UHFFFAOYSA-N
XLogP2.46
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.38
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109472142) is 1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NCCNS(=O)(=O)c1ccc(C)s1.I.
What is the InChIKey of 1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is SNYJNCDJYLKAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O2S2.HI/c1-3-17-12(18-7-6-13(14,15)16)19-8-9-20-24(21,22)11-5-4-10(2)23-11;/h4-5,20H,3,6-9H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 514.38 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[(5-methylthiophen-2-yl)sulfonylamino]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109472142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).