2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide

C14H16N4S — CID 61449365

IUPAC2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide
SMILESCCN(Cc1ccncc1)c1ncccc1C(N)=S
InChIInChI=1S/C14H16N4S/c1-2-18(10-11-5-8-16-9-6-11)14-12(13(15)19)4-3-7-17-14/h3-9H,2,10H2,1H3,(H2,15,19)
InChIKeyWZKTZKHZEUPVGR-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.14
Rot. Bonds5

About 2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide

2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide (PubChem CID 61449365) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide.

Molecular Properties

Compound Name2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide
PubChem CID61449365
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide
SMILESCCN(Cc1ccncc1)c1ncccc1C(N)=S
InChIInChI=1S/C14H16N4S/c1-2-18(10-11-5-8-16-9-6-11)14-12(13(15)19)4-3-7-17-14/h3-9H,2,10H2,1H3,(H2,15,19)
InChIKeyWZKTZKHZEUPVGR-UHFFFAOYSA-N
XLogP2.14
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
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 2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide?
The IUPAC name of 2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide (CID 61449365) is 2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide.
What is the SMILES notation for 2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide?
The canonical SMILES for 2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide is CCN(Cc1ccncc1)c1ncccc1C(N)=S.
What is the InChIKey of 2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide?
The InChIKey is WZKTZKHZEUPVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-2-18(10-11-5-8-16-9-6-11)14-12(13(15)19)4-3-7-17-14/h3-9H,2,10H2,1H3,(H2,15,19).
What are the key properties of 2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide?
2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide has a molecular weight of 272.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide is sourced from PubChem (CID 61449365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).