6-(dicyclopropylmethylamino)pyridine-3-carbothioamide

C13H17N3S — CID 54958533

IUPAC6-(dicyclopropylmethylamino)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(NC(C2CC2)C2CC2)nc1
InChIInChI=1S/C13H17N3S/c14-13(17)10-5-6-11(15-7-10)16-12(8-1-2-8)9-3-4-9/h5-9,12H,1-4H2,(H2,14,17)(H,15,16)
InChIKeyMDOMJHNCSMGPDP-UHFFFAOYSA-N
MW247.37 g/mol
LogP2.32
Rot. Bonds5

About 6-(dicyclopropylmethylamino)pyridine-3-carbothioamide

6-(dicyclopropylmethylamino)pyridine-3-carbothioamide (PubChem CID 54958533) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 6-(dicyclopropylmethylamino)pyridine-3-carbothioamide.

Molecular Properties

Compound Name6-(dicyclopropylmethylamino)pyridine-3-carbothioamide
PubChem CID54958533
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name6-(dicyclopropylmethylamino)pyridine-3-carbothioamide
SMILESNC(=S)c1ccc(NC(C2CC2)C2CC2)nc1
InChIInChI=1S/C13H17N3S/c14-13(17)10-5-6-11(15-7-10)16-12(8-1-2-8)9-3-4-9/h5-9,12H,1-4H2,(H2,14,17)(H,15,16)
InChIKeyMDOMJHNCSMGPDP-UHFFFAOYSA-N
XLogP2.32
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-(dicyclopropylmethylamino)pyridine-3-carbothioamide?
The IUPAC name of 6-(dicyclopropylmethylamino)pyridine-3-carbothioamide (CID 54958533) is 6-(dicyclopropylmethylamino)pyridine-3-carbothioamide.
What is the SMILES notation for 6-(dicyclopropylmethylamino)pyridine-3-carbothioamide?
The canonical SMILES for 6-(dicyclopropylmethylamino)pyridine-3-carbothioamide is NC(=S)c1ccc(NC(C2CC2)C2CC2)nc1.
What is the InChIKey of 6-(dicyclopropylmethylamino)pyridine-3-carbothioamide?
The InChIKey is MDOMJHNCSMGPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c14-13(17)10-5-6-11(15-7-10)16-12(8-1-2-8)9-3-4-9/h5-9,12H,1-4H2,(H2,14,17)(H,15,16).
What are the key properties of 6-(dicyclopropylmethylamino)pyridine-3-carbothioamide?
6-(dicyclopropylmethylamino)pyridine-3-carbothioamide has a molecular weight of 247.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dicyclopropylmethylamino)pyridine-3-carbothioamide is sourced from PubChem (CID 54958533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).