3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide

C10H16N4O2S2 — CID 114808064

IUPAC3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide
SMILESCNS(=O)(=O)N(CCC(N)=S)Cc1cccnc1
InChIInChI=1S/C10H16N4O2S2/c1-12-18(15,16)14(6-4-10(11)17)8-9-3-2-5-13-7-9/h2-3,5,7,12H,4,6,8H2,1H3,(H2,11,17)
InChIKeyXKTQXHCZHNWPFV-UHFFFAOYSA-N
MW288.40 g/mol
LogP0.02
Rot. Bonds7

About 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide

3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide (PubChem CID 114808064) has the molecular formula C10H16N4O2S2 and a molecular weight of 288.40 g/mol. Its IUPAC name is 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide
PubChem CID114808064
Molecular FormulaC10H16N4O2S2
Molecular Weight288.40 g/mol
Exact Mass288.07
IUPAC Name3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide
SMILESCNS(=O)(=O)N(CCC(N)=S)Cc1cccnc1
InChIInChI=1S/C10H16N4O2S2/c1-12-18(15,16)14(6-4-10(11)17)8-9-3-2-5-13-7-9/h2-3,5,7,12H,4,6,8H2,1H3,(H2,11,17)
InChIKeyXKTQXHCZHNWPFV-UHFFFAOYSA-N
XLogP0.02
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide?
The IUPAC name of 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide (CID 114808064) is 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide.
What is the SMILES notation for 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide?
The canonical SMILES for 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide is CNS(=O)(=O)N(CCC(N)=S)Cc1cccnc1.
What is the InChIKey of 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide?
The InChIKey is XKTQXHCZHNWPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2S2/c1-12-18(15,16)14(6-4-10(11)17)8-9-3-2-5-13-7-9/h2-3,5,7,12H,4,6,8H2,1H3,(H2,11,17).
What are the key properties of 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide?
3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide has a molecular weight of 288.40 g/mol, XLogP of 0.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methylsulfamoyl(pyridin-3-ylmethyl)amino]propanethioamide is sourced from PubChem (CID 114808064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).