3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide

C13H20N4S — CID 114288517

IUPAC3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1NCCCN1CCCC1
InChIInChI=1S/C13H20N4S/c14-13(18)11-4-6-15-10-12(11)16-5-3-9-17-7-1-2-8-17/h4,6,10,16H,1-3,5,7-9H2,(H2,14,18)
InChIKeyCJKUTIFXLKVZIG-UHFFFAOYSA-N
MW264.40 g/mol
LogP1.61
Rot. Bonds6

About 3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide

3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide (PubChem CID 114288517) has the molecular formula C13H20N4S and a molecular weight of 264.40 g/mol. Its IUPAC name is 3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide
PubChem CID114288517
Molecular FormulaC13H20N4S
Molecular Weight264.40 g/mol
Exact Mass264.14
IUPAC Name3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide
SMILESNC(=S)c1ccncc1NCCCN1CCCC1
InChIInChI=1S/C13H20N4S/c14-13(18)11-4-6-15-10-12(11)16-5-3-9-17-7-1-2-8-17/h4,6,10,16H,1-3,5,7-9H2,(H2,14,18)
InChIKeyCJKUTIFXLKVZIG-UHFFFAOYSA-N
XLogP1.61
TPSA54.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide?
The IUPAC name of 3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide (CID 114288517) is 3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide.
What is the SMILES notation for 3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide?
The canonical SMILES for 3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide is NC(=S)c1ccncc1NCCCN1CCCC1.
What is the InChIKey of 3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide?
The InChIKey is CJKUTIFXLKVZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4S/c14-13(18)11-4-6-15-10-12(11)16-5-3-9-17-7-1-2-8-17/h4,6,10,16H,1-3,5,7-9H2,(H2,14,18).
What are the key properties of 3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide?
3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide has a molecular weight of 264.40 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-pyrrolidin-1-ylpropylamino)pyridine-4-carbothioamide is sourced from PubChem (CID 114288517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).