3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate

C11H14N4O3S2 — CID 122153228

IUPAC3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate
SMILESCNS(=O)(=O)c1ccc(C(=O)NCCCSC#N)cn1
InChIInChI=1S/C11H14N4O3S2/c1-13-20(17,18)10-4-3-9(7-15-10)11(16)14-5-2-6-19-8-12/h3-4,7,13H,2,5-6H2,1H3,(H,14,16)
InChIKeyHKZXVOPZBVPCDG-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.32
Rot. Bonds7

About 3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate

3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate (PubChem CID 122153228) has the molecular formula C11H14N4O3S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate.

Molecular Properties

Compound Name3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate
PubChem CID122153228
Molecular FormulaC11H14N4O3S2
Molecular Weight314.39 g/mol
Exact Mass314.05
IUPAC Name3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate
SMILESCNS(=O)(=O)c1ccc(C(=O)NCCCSC#N)cn1
InChIInChI=1S/C11H14N4O3S2/c1-13-20(17,18)10-4-3-9(7-15-10)11(16)14-5-2-6-19-8-12/h3-4,7,13H,2,5-6H2,1H3,(H,14,16)
InChIKeyHKZXVOPZBVPCDG-UHFFFAOYSA-N
XLogP0.32
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-(methylsulfamoyl)pyridine-3-carboxamide
CID 126828084
N-[2-(1-methylpiperidin-3-yl)ethyl]-6-(methylsulfamoyl)pyridine-3-carboxamide
CID 126818620
6-(methylsulfamoyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)pyridine-3-carboxamide
CID 122153605
N-[(2-ethyl-1,3-oxazol-5-yl)methyl]-6-(methylsulfamoyl)pyridine-3-carboxamide
CID 122152097
6-methyl-N-[3-[(6-methylpyridine-3-carbonyl)amino]propyl]pyridine-3-carboxamide
CID 3159007
6-(4-methylsulfanylbutylsulfamoyl)pyridine-3-carboxylic acid
CID 113487300
6-[2-(methylsulfamoyl)ethylsulfamoyl]pyridine-3-carboxylic acid
CID 106334984
N-(3-hydroxypropyl)-4-(methylsulfamoyl)benzamide
CID 78854970
N-decyl-6-[5-(decylcarbamoyl)-2-pyridinyl]pyridine-3-carboxamide
CID 102199580
6-fluoro-N-[2-(methylsulfamoyl)ethyl]pyridine-3-carboxamide
CID 102685105
6-(methylamino)-N-[2-(methylsulfamoyl)ethyl]pyridine-3-carboxamide
CID 106342502
N-(3-hydroxypropyl)-6-methylpyridine-3-carboxamide
CID 43417610

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate?
The IUPAC name of 3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate (CID 122153228) is 3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate.
What is the SMILES notation for 3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate?
The canonical SMILES for 3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate is CNS(=O)(=O)c1ccc(C(=O)NCCCSC#N)cn1.
What is the InChIKey of 3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate?
The InChIKey is HKZXVOPZBVPCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S2/c1-13-20(17,18)10-4-3-9(7-15-10)11(16)14-5-2-6-19-8-12/h3-4,7,13H,2,5-6H2,1H3,(H,14,16).
What are the key properties of 3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate?
3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate has a molecular weight of 314.39 g/mol, XLogP of 0.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(methylsulfamoyl)pyridine-3-carbonyl]amino]propyl thiocyanate is sourced from PubChem (CID 122153228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).