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

C14H16N4S — CID 114288289

IUPAC3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
SMILESCCN(Cc1ccncc1)c1cnccc1C(N)=S
InChIInChI=1S/C14H16N4S/c1-2-18(10-11-3-6-16-7-4-11)13-9-17-8-5-12(13)14(15)19/h3-9H,2,10H2,1H3,(H2,15,19)
InChIKeyKZFMCNPRKFCOQY-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.14
Rot. Bonds5

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

3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide (PubChem CID 114288289) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide.

Molecular Properties

Compound Name3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
PubChem CID114288289
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
SMILESCCN(Cc1ccncc1)c1cnccc1C(N)=S
InChIInChI=1S/C14H16N4S/c1-2-18(10-11-3-6-16-7-4-11)13-9-17-8-5-12(13)14(15)19/h3-9H,2,10H2,1H3,(H2,15,19)
InChIKeyKZFMCNPRKFCOQY-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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Related Compounds

3-[ethyl(furan-2-ylmethyl)amino]pyridine-4-carbothioamide
CID 113269575
3-[cyclopropylmethyl(ethyl)amino]pyridine-4-carbothioamide
CID 114288566
4-[ethyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 61449401
2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-3-carbothioamide
CID 61449365
2-[butyl-(4-carbamothioyl-3-pyridinyl)amino]acetamide
CID 113269629
N-ethyl-4-(methylaminomethyl)-N-(pyridin-4-ylmethyl)pyridin-3-amine
CID 105073292
2-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide
CID 61449400
3-[2-hydroxyethyl(methyl)amino]pyridine-4-carbothioamide
CID 114288238
2-[(4-carbamothioyl-3-pyridinyl)-(2-methylpropyl)amino]acetamide
CID 114288382
2-N-ethyl-2-N-(pyridin-4-ylmethyl)benzene-1,2-diamine
CID 54948094
2-[(4-carbamothioyl-3-pyridinyl)-methylamino]acetamide
CID 114288187
3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carbothioamide
CID 113269580

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide?
The IUPAC name of 3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide (CID 114288289) is 3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide.
What is the SMILES notation for 3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide?
The canonical SMILES for 3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide is CCN(Cc1ccncc1)c1cnccc1C(N)=S.
What is the InChIKey of 3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide?
The InChIKey is KZFMCNPRKFCOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-2-18(10-11-3-6-16-7-4-11)13-9-17-8-5-12(13)14(15)19/h3-9H,2,10H2,1H3,(H2,15,19).
What are the key properties of 3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide?
3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-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 3-[ethyl(pyridin-4-ylmethyl)amino]pyridine-4-carbothioamide is sourced from PubChem (CID 114288289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).