N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

C18H29IN4O2S2 — CID 109489860

IUPACN-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)N1CCSC(C)(C)C1.I
InChIInChI=1S/C18H28N4O2S2.HI/c1-18(2)14-21(11-12-25-18)17(19-3)20-9-13-26(23,24)22-10-8-15-6-4-5-7-16(15)22;/h4-7H,8-14H2,1-3H3,(H,19,20);1H
InChIKeyDBKRJTATJSHJEK-UHFFFAOYSA-N
MW524.49 g/mol
LogP2.40
Rot. Bonds4

About N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide

N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (PubChem CID 109489860) has the molecular formula C18H29IN4O2S2 and a molecular weight of 524.49 g/mol. Its IUPAC name is N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
PubChem CID109489860
Molecular FormulaC18H29IN4O2S2
Molecular Weight524.49 g/mol
Exact Mass524.08
IUPAC NameN-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)N1CCSC(C)(C)C1.I
InChIInChI=1S/C18H28N4O2S2.HI/c1-18(2)14-21(11-12-25-18)17(19-3)20-9-13-26(23,24)22-10-8-15-6-4-5-7-16(15)22;/h4-7H,8-14H2,1-3H3,(H,19,20);1H
InChIKeyDBKRJTATJSHJEK-UHFFFAOYSA-N
XLogP2.40
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
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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Related Compounds

N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109454257
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946559
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184960
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109444231
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263899
N-[2-(diethylsulfamoyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488104
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111725859
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635607
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-2-methyl-3-pentylguanidine
CID 111129065
ethyl 1-[N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993328
N-benzyl-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109488258
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-ethyl-2-propylguanidine;hydroiodide
CID 111226329

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide (CID 109489860) is N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is C/N=C(/NCCS(=O)(=O)N1CCc2ccccc21)N1CCSC(C)(C)C1.I.
What is the InChIKey of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
The InChIKey is DBKRJTATJSHJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S2.HI/c1-18(2)14-21(11-12-25-18)17(19-3)20-9-13-26(23,24)22-10-8-15-6-4-5-7-16(15)22;/h4-7H,8-14H2,1-3H3,(H,19,20);1H.
What are the key properties of N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide?
N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide has a molecular weight of 524.49 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide is sourced from PubChem (CID 109489860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).