3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide

C12H19N3O3S2 — CID 106597973

IUPAC3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCCOC(C)(C)CNS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H19N3O3S2/c1-4-18-12(2,3)8-15-20(16,17)9-6-5-7-14-10(9)11(13)19/h5-7,15H,4,8H2,1-3H3,(H2,13,19)
InChIKeyMTDSJLYARPSZID-UHFFFAOYSA-N
MW317.44 g/mol
LogP0.81
Rot. Bonds7

About 3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide

3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide (PubChem CID 106597973) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide.

Molecular Properties

Compound Name3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide
PubChem CID106597973
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide
SMILESCCOC(C)(C)CNS(=O)(=O)c1cccnc1C(N)=S
InChIInChI=1S/C12H19N3O3S2/c1-4-18-12(2,3)8-15-20(16,17)9-6-5-7-14-10(9)11(13)19/h5-7,15H,4,8H2,1-3H3,(H2,13,19)
InChIKeyMTDSJLYARPSZID-UHFFFAOYSA-N
XLogP0.81
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide?
The IUPAC name of 3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide (CID 106597973) is 3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide.
What is the SMILES notation for 3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide?
The canonical SMILES for 3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide is CCOC(C)(C)CNS(=O)(=O)c1cccnc1C(N)=S.
What is the InChIKey of 3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide?
The InChIKey is MTDSJLYARPSZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c1-4-18-12(2,3)8-15-20(16,17)9-6-5-7-14-10(9)11(13)19/h5-7,15H,4,8H2,1-3H3,(H2,13,19).
What are the key properties of 3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide?
3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide has a molecular weight of 317.44 g/mol, XLogP of 0.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-2-methylpropyl)sulfamoyl]pyridine-2-carbothioamide is sourced from PubChem (CID 106597973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).